From a716798aab9d36769b8812377f57e34364ec6599 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Thu, 4 May 2023 21:50:15 +0800 Subject: [PATCH 01/43] doc(documentation) Set up a blank documentation. --- .gitignore | 1 + Manifest.toml | 853 +++++++++++++++++++++++----------------------- Project.toml | 2 +- docs/make.jl | 3 + docs/src/index.md | 3 + 5 files changed, 437 insertions(+), 425 deletions(-) create mode 100644 .gitignore create mode 100644 docs/make.jl create mode 100644 docs/src/index.md diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..9ff832e --- /dev/null +++ b/.gitignore @@ -0,0 +1 @@ +docs/build/ \ No newline at end of file diff --git a/Manifest.toml b/Manifest.toml index adf0129..f2dd9ef 100644 --- a/Manifest.toml +++ b/Manifest.toml @@ -1,1193 +1,1198 @@ # This file is machine-generated - editing it directly is not advised -[[AbstractFFTs]] +julia_version = "1.7.3" +manifest_format = "2.0" + +[[deps.ANSIColoredPrinters]] +git-tree-sha1 = 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-[[WignerD]] +[[deps.WignerD]] deps = ["HalfIntegers", "LinearAlgebra", "LoopVectorization", "OffsetArrays", "StructArrays"] git-tree-sha1 = "0dffe452fc941fcc5232502da754521c906f5b54" uuid = "87c4ff3e-34df-11e9-37a7-516cea4e0402" version = "0.1.3" -[[Zlib_jll]] +[[deps.Zlib_jll]] deps = ["Libdl"] uuid = "83775a58-1f1d-513f-b197-d71354ab007a" -version = "1.2.12+3" -[[ZygoteRules]] -deps = ["MacroTools"] -git-tree-sha1 = "8c1a8e4dfacb1fd631745552c8db35d0deb09ea0" +[[deps.ZygoteRules]] +deps = ["ChainRulesCore", "MacroTools"] +git-tree-sha1 = "977aed5d006b840e2e40c0b48984f7463109046d" uuid = "700de1a5-db45-46bc-99cf-38207098b444" -version = "0.2.2" +version = "0.2.3" -[[libblastrampoline_jll]] +[[deps.libblastrampoline_jll]] deps = ["Artifacts", "Libdl", "OpenBLAS_jll"] uuid = "8e850b90-86db-534c-a0d3-1478176c7d93" -version = "5.1.1+0" -[[libcint_jll]] +[[deps.libcint_jll]] deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] git-tree-sha1 = "6b98084051c2a3d073268d0349108847361a2b3f" uuid = "574b78ca-bebd-517c-801d-4735c93a9686" version = "5.1.7+0" -[[nghttp2_jll]] +[[deps.nghttp2_jll]] deps = ["Artifacts", "Libdl"] uuid = "8e850ede-7688-5339-a07c-302acd2aaf8d" -version = "1.48.0+0" -[[p7zip_jll]] +[[deps.p7zip_jll]] deps = ["Artifacts", "Libdl"] uuid = "3f19e933-33d8-53b3-aaab-bd5110c3b7a0" -version = "17.4.0+0" diff --git a/Project.toml b/Project.toml index 73c8798..42bab11 100644 --- a/Project.toml +++ b/Project.toml @@ -7,6 +7,7 @@ version = "1.3.0" CUDA = "052768ef-5323-5732-b1bb-66c8b64840ba" Dates = "ade2ca70-3891-5945-98fb-dc099432e06a" DiffEqGPU = "071ae1c0-96b5-11e9-1965-c90190d839ea" +Documenter = "e30172f5-a6a5-5a46-863b-614d45cd2de4" Einsum = "b7d42ee7-0b51-5a75-98ca-779d3107e4c0" Folds = "41a02a25-b8f0-4f67-bc48-60067656b558" ForwardDiff = "f6369f11-7733-5829-9624-2563aa707210" @@ -28,7 +29,6 @@ libcint_jll = "574b78ca-bebd-517c-801d-4735c93a9686" [compat] julia = "1.7" -DiffEqGPU = "≥ 1.19" [extras] Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40" diff --git a/docs/make.jl b/docs/make.jl new file mode 100644 index 0000000..1bd7754 --- /dev/null +++ b/docs/make.jl @@ -0,0 +1,3 @@ +using Documenter, SemiclassicalSFI + +makedocs(sitename="SemiclassicalSFI.jl") \ No newline at end of file diff --git a/docs/src/index.md b/docs/src/index.md new file mode 100644 index 0000000..d234115 --- /dev/null +++ b/docs/src/index.md @@ -0,0 +1,3 @@ +# 🎆SemiclassicalSFI.jl + +*Implementation of semiclassical methods in strong field ionization of atoms and molecules.* \ No newline at end of file From e441211df16693714b8c96e3db204944cc554648 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Sun, 21 May 2023 00:22:50 +0800 Subject: [PATCH 02/43] doc(doc/v1.4/dev) Nightly update documentation v1.4 --- docs/make.jl | 7 +++++- docs/src/index.md | 54 ++++++++++++++++++++++++++++++++++++++++++++++- 2 files changed, 59 insertions(+), 2 deletions(-) diff --git a/docs/make.jl b/docs/make.jl index 1bd7754..ff755c2 100644 --- a/docs/make.jl +++ b/docs/make.jl @@ -1,3 +1,8 @@ using Documenter, SemiclassicalSFI -makedocs(sitename="SemiclassicalSFI.jl") \ No newline at end of file +makedocs( + sitename="SemiclassicalSFI.jl", + pages = [ + "Home" => "index.md" + ] + ) \ No newline at end of file diff --git a/docs/src/index.md b/docs/src/index.md index d234115..ee9b8ef 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -1,3 +1,55 @@ # 🎆SemiclassicalSFI.jl -*Implementation of semiclassical methods in strong field ionization of atoms and molecules.* \ No newline at end of file +*Implementation of classical/semiclassical methods in strong-field ionization of atoms and molecules.* + +## Background + +The interaction between laser and matter has attracted widespread interest since the invention of laser technology decades ago. +To study the interaction between an ultrafast and intense laser pulse and atoms/molecules, where the electrons are ionized from the targets through multi-photon or tunneling/over-barrier processes, a time-dependent Schrödinger equation (TDSE) simulation is usually required to be carried out. +However, its high demand in computational resources and limited application scope (atoms and simple molecules) prevents it from its extensive application. + +To overcome the shortcomings of TDSE, Corkum *et al.* [^Corkum_1989] proposed a scheme, where the electron is first ionized from the target through the tunneling mechanism, and then acts as a classical electron in the laser field. +This scheme was further developed by Hu *et al.* [^Hu_1997], in which the initial conditions of the classical electrons and the Coulomb potential of the parent ion are more appropriatedly taken account. +This scheme is named after the *Classical Trajectory Monte-Carlo (CTMC)* method, which has been widely adopted for research in interaction between high-intensity ultra-fast laser pulses and atoms/molecules. +Compared with TDSE, trajectory simulation schemes including CTMC and its variants, are less demanding in computational resources, which, in addition, provides a clear physical picture of strong-field ionization. + +The essence of the trajectory simulation scheme lies in two aspects: +(1) The initial conditions of the classical electron samples at the beginning of the classical trajectories, which consists of initial position $\bm{r}_0$ (i.e., the tunneling exit position), initial momenta $\bm{p}_0$, and the ionization probability $W$ carried by the electron sample. +(2) The quantum phase property of classical trajectories, while the full classical trajectory (i.e., the CTMC) is widely adopted, there are schemes (e.g., QTMC and SCTS, which would be discussed further in the documentation) which introduce quantum phases in the electron trajectories and develop a semiclassical method for trajectory simulations. + +After decades of accumulation of research and development, the trajectory simulation has grown to a complete solution of research on strong-field ionization of atoms and molecules. Developing a library with implementation of existing methods, efficiency of calculation, extensibility for future development and ease of maintenance would provide great convenience for theoretical research on strong-field ionization. With such aim, here we present *SemiclassicalSFI.jl*, a program package written in julia language, which provides a general, efficient and out-of-box solution of performing trajectory simulations. + +[^Corkum_1989]: Corkum, P. B. *et al.* Above-Threshold Ionization in the Long-Wavelength Limit. *Phys. Rev. Lett.* **62**(11), 1259–1262 (1989). DOI: [10.1103/PhysRevLett.62.1259](http://dx.doi.org/10.1103/PhysRevLett.62.1259) + +[^Hu_1997]: Hu, B. *et al.* Plateau in Above-Threshold-Ionization Spectra and Chaotic Behavior in Rescattering Processes. *Phys. Lett. A* **236**(5–6), 533–542 (1997). DOI: [10.1016/S0375-9601(97)00811-6](http://dx.doi.org/10.1016/S0375-9601(97)00811-6) + +## Features + +- *Versatile* : *SemiclassicalSFI.jl* supports a wide range of functions. As for initial conditions (rate method), the library supports (for atoms) *ADK*, *SFA* and *SFA-AE*, (for molecules) *MOADK* and *WFAT*. As for the trajectory phase method, the library supports *CTMC*, *QTMC* and *SCTS*. Non-dipole effects can also be included during the trajectory simulation. +- *Out-of-box* : The usage of *SemiclassicalSFI.jl* is simple and straightforward. +- *Extensible* : *SemiclassicalSFI.jl* has a well-defined structure, which makes it easy to include new features. + +## Installation + +### Prerequisites + +- *Minimum prerequisites* : Julia ≥1.7 + +- *GPU acceleration of traj. simulation* : a supported graphic card (NVIDIA is suggested) + +- *MOADK and WFAT features* : Linux or MacOS platform, Python 3 with the [pyscf](https://github.com/pyscf/pyscf) python package installed and the [PyCall.jl](https://github.com/JuliaPy/PyCall.jl) package successfully built. + +### Installing the package + +This package is currently not in julia's general registry, but can be added through the repository URL: + +```julia +using Pkg +Pkg.add(url="https://github.com/TheStarAlight/SemiclassicalSFI.jl.git") +``` + +It is suggested to test the package to check if the functions of the package run properly: + +```julia +Pkg.test("SemiclassicalSFI") +``` From ef6e387023d8aea0631f45cf80751fa9f75069d0 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Mon, 22 May 2023 01:04:57 +0800 Subject: [PATCH 03/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/src/index.md | 45 +++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 45 insertions(+) diff --git a/docs/src/index.md b/docs/src/index.md index ee9b8ef..a07866e 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -46,10 +46,55 @@ This package is currently not in julia's general registry, but can be added thro ```julia using Pkg Pkg.add(url="https://github.com/TheStarAlight/SemiclassicalSFI.jl.git") +# In pkg mode of REPL: +# (@v1.8) pkg> add https://github.com/TheStarAlight/SemiclassicalSFI.jl.git ``` It is suggested to test the package to check if the functions of the package run properly: ```julia Pkg.test("SemiclassicalSFI") +# In pkg mode of REPL: +# (@v1.8) pkg> test SemiclassicalSFI ``` + +!!! note "Possible solution to precompilation failure" + + Sometimes the precompilation of the package and its dependencies fails, which usually happens on SciML's packages. + Under such circumstances, try to delete the compiled julia code (usually stored in `~/.julia/compiled/`) and precompile again. + If the problem still exists after precompiling from scratch, you may try switching the SciML dependencies' versions in the julia, which is done by specifying the version when adding the packages: + ```julia + using Pkg + Pkg.add(name="package_name", version="1.0") + # In pkg mode of REPL: + # (@v1.8) pkg> add package_name@1.0 + ``` + + It is shown that *OrdinaryDiffEq@6.51* and *DiffEqGPU@1.26* runs well on Windows 10 and Manjaro Linux. + +### Configuring Python and pyscf + +Currently the MOADK and WFAT features related to molecules rely on the [pyscf](https://github.com/pyscf/pyscf) python package, which doesn't support Windows platform. *SemiclassicalSFI.jl* calls the pyscf using the [PyCall.jl](https://github.com/JuliaPy/PyCall.jl) package. There are two ways to set up the Python environment used by PyCall, here we suggest using your local Python environment for convenience. + +To correctly set up the configuration of PyCall, first, set the `PYTHON` environment variable to your Python executable, and build the PyCall package: + +```julia +ENV["PYTHON"] = "path/to/python_exec" +using Pkg +Pkg.build("PyCall") +``` + +And don't forget to install pyscf in your Python via pip: + +``` +$ pip3 install pyscf +``` + +## Contributors + +- [Mingyu Zhu](https://github.com/TheStarAlight) @ ECNU +- Hongcheng Ni @ ECNU + +## License + +This package is licensed under the Apache 2.0 license, and is copyrighted by Mingyu Zhu and the other contributors. From f8ebb37518d8d96273b6ec279057899e08c4138f Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Mon, 22 May 2023 18:46:46 +0800 Subject: [PATCH 04/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/make.jl | 3 ++- docs/src/index.md | 2 +- docs/src/theory_initial_conditions.md | 23 +++++++++++++++++++++++ 3 files changed, 26 insertions(+), 2 deletions(-) create mode 100644 docs/src/theory_initial_conditions.md diff --git a/docs/make.jl b/docs/make.jl index ff755c2..fefcac3 100644 --- a/docs/make.jl +++ b/docs/make.jl @@ -3,6 +3,7 @@ using Documenter, SemiclassicalSFI makedocs( sitename="SemiclassicalSFI.jl", pages = [ - "Home" => "index.md" + "Home" => "index.md", + "Initial Conditions" => "theory_initial_conditions.md" ] ) \ No newline at end of file diff --git a/docs/src/index.md b/docs/src/index.md index a07866e..8f13945 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -14,7 +14,7 @@ This scheme is named after the *Classical Trajectory Monte-Carlo (CTMC)* method, Compared with TDSE, trajectory simulation schemes including CTMC and its variants, are less demanding in computational resources, which, in addition, provides a clear physical picture of strong-field ionization. The essence of the trajectory simulation scheme lies in two aspects: -(1) The initial conditions of the classical electron samples at the beginning of the classical trajectories, which consists of initial position $\bm{r}_0$ (i.e., the tunneling exit position), initial momenta $\bm{p}_0$, and the ionization probability $W$ carried by the electron sample. +(1) The initial conditions of the classical electron samples at the beginning of the classical trajectories, which consists of initial position $\bm{r}_0$ (i.e., the tunneling exit position), initial momenta $\bm{p}_0$, and the corresponding ionization probability $W$ carried by the electron sample. (2) The quantum phase property of classical trajectories, while the full classical trajectory (i.e., the CTMC) is widely adopted, there are schemes (e.g., QTMC and SCTS, which would be discussed further in the documentation) which introduce quantum phases in the electron trajectories and develop a semiclassical method for trajectory simulations. After decades of accumulation of research and development, the trajectory simulation has grown to a complete solution of research on strong-field ionization of atoms and molecules. Developing a library with implementation of existing methods, efficiency of calculation, extensibility for future development and ease of maintenance would provide great convenience for theoretical research on strong-field ionization. With such aim, here we present *SemiclassicalSFI.jl*, a program package written in julia language, which provides a general, efficient and out-of-box solution of performing trajectory simulations. diff --git a/docs/src/theory_initial_conditions.md b/docs/src/theory_initial_conditions.md new file mode 100644 index 0000000..9fe9026 --- /dev/null +++ b/docs/src/theory_initial_conditions.md @@ -0,0 +1,23 @@ +# Initial Conditions + +*This section reviews commonly-used theories used to provide initial conditions in the trajectory simulations.* + +A number of theories can be adapted to provide initial conditions of the classical electrons in the trajectory simulation scheme. +The initial condition usually consists of three properties: + + - Initial position $\bm{r}_0$ (i.e., the tunneling exit position); + - Initial momenta $\bm{p}_0$, we note that in the trajectory simulation schemes, initial momentum are usually denoted using symbol $k$; + - The corresponding ionization probability $W$ carried by each electron sample, depending on the time-dependent laser field and the properties of the target atoms/molecules. + +In the following we will give a brief review on the available theories we implemented in *SemiclassicalSFI.jl*. +Atomic units (a.u.) are used throughout unless stated otherwise. + +## Ammosov-Delone-Krainov (ADK) + +## Strong-Field Approximation (SFA) + +## SFA Adiabatic Expansion (SFA-AE) + +## Molecular ADK (MOADK) + +## Weak-Field Asymptotic Theory (WFAT) From 350ecc9fcdff787d0351d82d6091d7a3d391196e Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Fri, 9 Jun 2023 01:49:57 +0800 Subject: [PATCH 05/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/run_doc_server.jl | 4 ++ docs/src/theory_initial_conditions.md | 93 ++++++++++++++++++++++++++- 2 files changed, 94 insertions(+), 3 deletions(-) create mode 100644 docs/run_doc_server.jl diff --git a/docs/run_doc_server.jl b/docs/run_doc_server.jl new file mode 100644 index 0000000..d9e8839 --- /dev/null +++ b/docs/run_doc_server.jl @@ -0,0 +1,4 @@ +# run this script to start a local web server that hosts the documentation. + +using LiveServer +serve(dir="./docs/build") \ No newline at end of file diff --git a/docs/src/theory_initial_conditions.md b/docs/src/theory_initial_conditions.md index 9fe9026..930c372 100644 --- a/docs/src/theory_initial_conditions.md +++ b/docs/src/theory_initial_conditions.md @@ -5,17 +5,104 @@ A number of theories can be adapted to provide initial conditions of the classical electrons in the trajectory simulation scheme. The initial condition usually consists of three properties: - - Initial position $\bm{r}_0$ (i.e., the tunneling exit position); - - Initial momenta $\bm{p}_0$, we note that in the trajectory simulation schemes, initial momentum are usually denoted using symbol $k$; - - The corresponding ionization probability $W$ carried by each electron sample, depending on the time-dependent laser field and the properties of the target atoms/molecules. +- Initial position ``\bm{r}_0`` (i.e., the tunneling exit position); +- Initial momentum ``\bm{p}_0``, we note that in the trajectory simulation schemes, initial momentum are usually denoted using symbol ``k``; +- The corresponding ionization probability ``W`` carried by each electron sample, depending on the time-dependent laser field and the properties of the target atoms/molecules. In the following we will give a brief review on the available theories we implemented in *SemiclassicalSFI.jl*. Atomic units (a.u.) are used throughout unless stated otherwise. +```@contents +Pages = ["theory_initial_conditions.md"] +``` + ## Ammosov-Delone-Krainov (ADK) +``\alpha = 1+Z/\sqrt{2I_{\mathrm{p}}}`` + ## Strong-Field Approximation (SFA) +The Strong-Field Approximation (SFA) is originated from the Keldysh theory of strong-field ionization. +Compared with the pertubative methods and adiabatic tunneling theories, the SFA is able to predict both the multi-photon and the tunneling process during the laser-atom interaction, as well as high-order non-pertubative phenomenona such as the above-threshold ionization (ATI). +The broad scope of SFA has contributed to its widespread application in theoretical investigations of strong-field ionization. + +Considering the electron evolving under a combined field of the Coulomb field ``V(\bm{r})`` and the laser field ``\bm{F}(t)=-\partial_t \bm{A}(t)``, under the length gauge (LG), its Hamiltonian reads +```math +H = \frac12 \bm{p}^2 + V(\bm{r}) + \bm{F}(t)\cdot\bm{r}. +``` +Denoting ``\mathinner{|\Psi_0\rangle} = \mathinner{|\psi_0\rangle} \mathrm{e}^{\mathrm{i}I_{\mathrm{p}}t}`` as the unperturbed initial state with ionization potential of ``I_{\mathrm{p}}``, ``\mathinner{|\Psi_{\bm{p}}\rangle}`` as the continuum state of momentum ``\bm{p}``, and +```math +U(t_{\mathrm{f}},t_{\mathrm{i}}) = \exp \left[ -\mathrm{i} \int_{t_{\mathrm{i}}}^{t_{\mathrm{f}}} H(\tau) \mathrm{d}\tau \right] +``` +the time-evolution operator, the transition amplitude between the initial state and the final state of momentum ``\bm{p}`` is written as +```math +M_{\bm{p}} = \mathinner{\langle \Psi_{\bm{p}} | U(t_{\mathrm{f}},t_{\mathrm{i}}) | \Psi_0 \rangle}. +``` + +Here lies the key idea of SFA: when the influence of the Coulomb field to the ionized electrons is weak compared with that of the external laser field, we may neglect the influence of the Coulomb field in the expression of ``M_{\bm{p}}`` by replacing the time-evolution operator with a Coulomb-free one ``U_{\mathrm{f}}``, and meanwhile replacing the continuum state with the Volkov state ``\mathinner{| \Psi^{\mathrm{V}}_{\bm{p}} \rangle}`` which represents a free electron evolving under the same laser field: +```math +M_{\bm{p}} = \mathinner{\langle \Psi^{\mathrm{V}}_{\bm{p}} | U_{\mathrm{f}}(t_{\mathrm{f}},t_{\mathrm{i}}) | \Psi_0 \rangle}, +``` +where the Volkov state under the LG is the product of a plane wave and a phase factor: +```math +\mathinner{| \Psi^{\mathrm{V}}_{\bm{p}} \rangle} = \mathinner{| \bm{p}+\bm{A}(t) \rangle} \mathrm{e}^{-\mathrm{i}S_{\bm{p}}(t)}, +``` +and the phase has the expression: +```math +S_{\bm{p}}(t) = \int^{t} \frac12 [\bm{p}+\bm{A}(\tau)]^2 \mathrm{d}\tau. +``` +In this way the ``M_{\bm{p}}`` is expressed as +```math +M_{\bm{p}} = -\mathrm{i} \int_{t_{\mathrm{i}}}^{t_{\mathrm{f}}} \mathinner{\langle \bm{p}+\bm{A}(\tau) | \bm{F}(\tau)\cdot\bm{r} | \psi_0 \rangle} \mathrm{e}^{\mathrm{i}\tilde{S}_{\bm{p}}(\tau)} \mathrm{d}\tau, +``` +and we note that here we have extracted the phase factor of ``\mathinner{|\Psi_0\rangle}`` and combined it with the former ``\mathrm{e}^{\mathrm{i}S_{\bm{p}}(t)}``, giving +```math +\tilde{S}_{\bm{p}}(t) = \int^{t} \left[ \frac12 [\bm{p}+\bm{A}(\tau)]^2 + I_{\mathrm{p}} \right] \mathrm{d}\tau. +``` + +Utilizing the saddle-point approximation (SPA) would give a more consise expression of ``M_{\bm{p}}``. +The variation of ``\tilde{S}_{\bm{p}}(t)`` is much more sensitive than that of ``\mathinner{\langle \bm{p}+\bm{A}(t) | \bm{F}(t)\cdot\bm{r} | \psi_0 \rangle}`` as ``t`` varies, which leads to a fact that the whole integrand in our latest expression of ``M_{\bm{p}}`` oscillates in its complex phase and its values cancel out each other in most cases, except when the variation of the phase ``\tilde{S}_{\bm{p}}(t)`` becomes stable, i.e., at the saddle points of ``\tilde{S}_{\bm{p}}(t)``. The saddle points ``t_{\mathrm{s}}=t_{\mathrm{r}}+\mathrm{i}t_{\mathrm{i}}`` are the zeroes of the derivative of the complex function ``\tilde{S}_{\bm{p}}(t)``, which satisfy +```math +\partial_t \tilde{S}_{\bm{p}}(t) |_{t=t_{\mathrm{s}}} = \frac12 [\bm{p}+\bm{A}(t_{\mathrm{s}})]^2 + I_{\mathrm{p}} = 0. +``` +The integral can be approximated by a summation over the saddle points: +```math +M_{\bm{p}} \approx \sum_{t_{\mathrm{s}}} P_{\bm{p}}(t_{\mathrm{s}}) \mathrm{e}^{\mathrm{i}\tilde{S}_{\bm{p}}(t_{\mathrm{s}})}, +``` +where ``P_{\bm{p}}(t_{\mathrm{s}})`` denotes the prefactor. +Here we use a modified version of SFA which takes account of the Coulomb potential, which gives the prefactor +```math +P_{\bm{p}}(t_{\mathrm{s}}) = \{ [\bm{p}+\bm{A}(t_{\mathrm{s}})] \cdot \bm{F}(t_{\mathrm{s}}) \}^{-\alpha/2}, +``` +and we recall that ``\alpha = 1+Z/\sqrt{2I_{\mathrm{p}}}``. +The phase ``\tilde{S}_{\bm{p}}(t_{\mathrm{s}})``, is obtained by solving the integral +```math +\begin{aligned} + \tilde{S}_{\bm{p}}(t_{\mathrm{s}}) + &= \int_{-\infty}^{t_{\mathrm{s}}} \left[ \frac12 [\bm{p}+\bm{A}(\tau)]^2 + I_{\mathrm{p}} \right] \mathrm{d}\tau \\ + &= \left( -\int_{t_{\mathrm{s}}}^{t_{\mathrm{r}}} -\int_{t_{\mathrm{r}}}^{\infty} \right) \left[ \frac12 [\bm{p}+\bm{A}(\tau)]^2 + I_{\mathrm{p}} \right] \mathrm{d}\tau \\ + &= \Phi_{\mathrm{tun}} + \Phi_{\mathrm{traj}}, +\end{aligned} +``` +where ``\Phi_{\mathrm{tun}}`` represents the complex phase accumulation during the tunneling process, whose real part denotes the quantum phase, while its imaginary part, is related to the ionization probability; the ``\Phi_{\mathrm{traj}}``, is the phase accumulation during the electron trajectory motion in the continuum. + +The SFA provides the final momentum distribution, while the trajectory simulation requires initial conditions of the eletrons. +To utilize the SFA to give initial conditions, we suppose that the classical electron is ejected at time ``t_{\mathrm{r}}`` at tunneling exit ``\bm{r}_0`` with momentum ``\bm{p}_0``. +The initial momentum ``\bm{p}_0``, neglecting the Coulomb potential, is related to the final momentum ``\bm{p}`` through +```math +\bm{p} = \bm{p}_0 + \int_{t_{\mathrm{r}}}^{\infty} \bm{F}(\tau) \mathrm{d}\tau = \bm{p}_0 - \bm{A}(t_{\mathrm{r}}). +``` +The initial position ``\bm{r}_0``, i.e., the tunneling exit, is found by constructing a quantum tunneling trajectory. +The beginning of the trajectory, i.e., the tunneling entrance, has a real part of zero; the electron tunnels through the barrier during the time interval ``t_{\mathrm{s}}`` to ``t_{\mathrm{r}}`` and emerges as a classical electron at the tunneling exit with real position and momentum. +In this way we obtain the expression of the initial position: +```math +\bm{r}_0 = \mathrm{Re} \int_{t_{\mathrm{s}}}^{t_{\mathrm{r}}} \bm{A}(\tau) \mathrm{d}\tau. +``` +The probablity density (in the final momentum space) carried by the electron sample is +```math +\mathrm{d}W/\mathrm{d}\bm{p} = \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp(-2\ \mathrm{Im}\ \Phi_{\mathrm{tun}}). +``` + ## SFA Adiabatic Expansion (SFA-AE) ## Molecular ADK (MOADK) From abe27d41b28a226cd3d2b611517ca7aaed3aa441 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Sat, 10 Jun 2023 12:23:18 +0800 Subject: [PATCH 06/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/src/index.md | 2 +- docs/src/theory_initial_conditions.md | 60 +++++++++++++++++++++------ 2 files changed, 49 insertions(+), 13 deletions(-) diff --git a/docs/src/index.md b/docs/src/index.md index 8f13945..aca4bec 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -97,4 +97,4 @@ $ pip3 install pyscf ## License -This package is licensed under the Apache 2.0 license, and is copyrighted by Mingyu Zhu and the other contributors. +This package is licensed under the Apache 2.0 license, and is copyrighted by Mingyu Zhu, Hongcheng Ni and the other contributors. diff --git a/docs/src/theory_initial_conditions.md b/docs/src/theory_initial_conditions.md index 930c372..b4b8437 100644 --- a/docs/src/theory_initial_conditions.md +++ b/docs/src/theory_initial_conditions.md @@ -16,14 +16,10 @@ Atomic units (a.u.) are used throughout unless stated otherwise. Pages = ["theory_initial_conditions.md"] ``` -## Ammosov-Delone-Krainov (ADK) - -``\alpha = 1+Z/\sqrt{2I_{\mathrm{p}}}`` - ## Strong-Field Approximation (SFA) The Strong-Field Approximation (SFA) is originated from the Keldysh theory of strong-field ionization. -Compared with the pertubative methods and adiabatic tunneling theories, the SFA is able to predict both the multi-photon and the tunneling process during the laser-atom interaction, as well as high-order non-pertubative phenomenona such as the above-threshold ionization (ATI). +Compared with the pertubative methods and adiabatic tunneling theories, the SFA is able to predict both the multi-photon and the tunneling process during the laser-atom interaction, as well as high-order non-pertubative phenomenona such as the above-threshold ionization (ATI) because it fully includes the non-adiabatic effect of the laser-atom interaction. The broad scope of SFA has contributed to its widespread application in theoretical investigations of strong-field ionization. Considering the electron evolving under a combined field of the Coulomb field ``V(\bm{r})`` and the laser field ``\bm{F}(t)=-\partial_t \bm{A}(t)``, under the length gauge (LG), its Hamiltonian reads @@ -74,8 +70,8 @@ Here we use a modified version of SFA which takes account of the Coulomb potenti ```math P_{\bm{p}}(t_{\mathrm{s}}) = \{ [\bm{p}+\bm{A}(t_{\mathrm{s}})] \cdot \bm{F}(t_{\mathrm{s}}) \}^{-\alpha/2}, ``` -and we recall that ``\alpha = 1+Z/\sqrt{2I_{\mathrm{p}}}``. -The phase ``\tilde{S}_{\bm{p}}(t_{\mathrm{s}})``, is obtained by solving the integral +where ``\alpha = 1+Z/\sqrt{2I_{\mathrm{p}}}``. +The phase ``\tilde{S}_{\bm{p}}(t_{\mathrm{s}})`` is obtained by solving the integral ```math \begin{aligned} \tilde{S}_{\bm{p}}(t_{\mathrm{s}}) @@ -87,23 +83,63 @@ The phase ``\tilde{S}_{\bm{p}}(t_{\mathrm{s}})``, is obtained by solving the int where ``\Phi_{\mathrm{tun}}`` represents the complex phase accumulation during the tunneling process, whose real part denotes the quantum phase, while its imaginary part, is related to the ionization probability; the ``\Phi_{\mathrm{traj}}``, is the phase accumulation during the electron trajectory motion in the continuum. The SFA provides the final momentum distribution, while the trajectory simulation requires initial conditions of the eletrons. -To utilize the SFA to give initial conditions, we suppose that the classical electron is ejected at time ``t_{\mathrm{r}}`` at tunneling exit ``\bm{r}_0`` with momentum ``\bm{p}_0``. -The initial momentum ``\bm{p}_0``, neglecting the Coulomb potential, is related to the final momentum ``\bm{p}`` through +To utilize the SFA to give initial conditions, we suppose that the classical electron is ejected at time ``t_{\mathrm{r}}`` at tunneling exit ``\bm{r}_0`` with momentum ``\bm{k}_0``. +The initial momentum ``\bm{k}_0``, neglecting the Coulomb potential, is related to the final momentum ``\bm{p}`` through ```math -\bm{p} = \bm{p}_0 + \int_{t_{\mathrm{r}}}^{\infty} \bm{F}(\tau) \mathrm{d}\tau = \bm{p}_0 - \bm{A}(t_{\mathrm{r}}). +\bm{p} = \bm{k}_0 + \int_{t_{\mathrm{r}}}^{\infty} \bm{F}(\tau) \mathrm{d}\tau = \bm{k}_0 - \bm{A}(t_{\mathrm{r}}). ``` The initial position ``\bm{r}_0``, i.e., the tunneling exit, is found by constructing a quantum tunneling trajectory. The beginning of the trajectory, i.e., the tunneling entrance, has a real part of zero; the electron tunnels through the barrier during the time interval ``t_{\mathrm{s}}`` to ``t_{\mathrm{r}}`` and emerges as a classical electron at the tunneling exit with real position and momentum. In this way we obtain the expression of the initial position: ```math -\bm{r}_0 = \mathrm{Re} \int_{t_{\mathrm{s}}}^{t_{\mathrm{r}}} \bm{A}(\tau) \mathrm{d}\tau. +\bm{r}_0 = \mathrm{Re} \int_{t_{\mathrm{s}}}^{t_{\mathrm{r}}} \bm{A}(\tau) \mathrm{d}\tau = \mathrm{Im} \int_{0}^{t_{\mathrm{i}}} \bm{A}(t_{\mathrm{r}}+\mathrm{i}\tau) \mathrm{d}\tau. ``` The probablity density (in the final momentum space) carried by the electron sample is ```math \mathrm{d}W/\mathrm{d}\bm{p} = \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp(-2\ \mathrm{Im}\ \Phi_{\mathrm{tun}}). ``` -## SFA Adiabatic Expansion (SFA-AE) +## SFA with Adiabatic Expansion (SFA-AE) + +For small Keldysh parameter ``\gamma``, the non-adiabatic effect is not significant, thus an adiabatic expansion scheme can be carried out to develop a modified theory based on the SFA, which is named after the SFA with adiabatic expansion (SFA-AE). It partially includes the non-adiabatic effect and is competent to give similar results compared with that given by the SFA under small Keldysh parameters. + +The SFA-AE is applicable when the Keldysh parameter is small or the non-adiabatic effect is insignificant, and we recall that in the SFA there is a corresponding quantity ``t_{\mathrm{i}}`` which quantifies the non-adiabacity of tunneling. +For small ``t_{\mathrm{i}}``, we expand the vector potential ``\bm{A}(t_{\mathrm{r}} + \mathrm{i}t_{\mathrm{i}})`` at ``t_{\mathrm{r}}``, up to the second order of ``t_{\mathrm{i}}``: +```math +\bm{A}(t_{\mathrm{r}} + \mathrm{i}t_{\mathrm{i}}) = \bm{A}(t_{\mathrm{r}}) - \mathrm{i}t_{\mathrm{i}}\bm{F}(t_{\mathrm{r}}) + \frac12 t_{\mathrm{i}}^2 \bm{F}'(t_{\mathrm{r}}) + o(t_{\mathrm{i}}^2). +``` +Inserting the above expression into the saddle-point equation in the SFA gives +```math +\bm{k}(t_{\mathrm{r}}) \cdot \bm{F}(t_{\mathrm{r}}) = 0, +``` +and +```math +t_{\mathrm{i}} = \sqrt{\frac{k^2(t_{\mathrm{r}})+2I_{\mathrm{p}}}{F^2(t_{\mathrm{r}})-\bm{k}(t_{\mathrm{r}}) \cdot \bm{F}'(t_{\mathrm{r}})}}. +``` + +The ``\mathrm{Im}\ \Phi_{\mathrm{tun}}`` related to the ionization probability, in the SFA-AE, is +```math +\mathrm{Im}\ \Phi_{\mathrm{tun}} \approx -\frac13 \sqrt{\frac{[k^2(t_{\mathrm{r}})+2I_{\mathrm{p}}]^3}{F^2(t_{\mathrm{r}})-\bm{k}(t_{\mathrm{r}}) \cdot \bm{F}'(t_{\mathrm{r}})}}, +``` +and we obtain +```math +\begin{aligned} + \mathrm{d}W/\mathrm{d}\bm{k}_{\perp} + &= \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp(-2\ \mathrm{Im}\ \Phi_{\mathrm{tun}}) \\ + &= \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp \left[ -\frac23 \sqrt{\frac{[k_\perp^2+2I_{\mathrm{p}}]^3}{F^2-\bm{k}_\perp \cdot \bm{F}'}} \right], +\end{aligned} +``` +where the ``\bm{k}_{\perp}`` denotes the transverse momentum at the tunneling exit, which is actually equivalent to ``\bm{k}(t_{\mathrm{r}})`` in the SFA-AE because the above saddle-point equation requires ``\bm{k}(t_{\mathrm{r}}) \cdot \bm{F}(t_{\mathrm{r}}) = 0``. We note that the initial momentum, ``\bm{k}_0``, is exactly ``\bm{k}_{\perp}``. + +The initial position has the expression +```math +\bm{r}_0 = \mathrm{Im} \int_{0}^{t_{\mathrm{i}}} \bm{A}(t_{\mathrm{r}}+\mathrm{i}\tau) \mathrm{d}\tau = \frac{\bm{F}}{2} \frac{k_\perp^2+2I_{\mathrm{p}}}{F^2-\bm{k}_\perp \cdot \bm{F}'}. +``` + + +## Ammosov-Delone-Krainov (ADK) + + ## Molecular ADK (MOADK) From 7260129215c76a9b34fcadafa99000de0c536061 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Sat, 10 Jun 2023 23:51:51 +0800 Subject: [PATCH 07/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/src/theory_initial_conditions.md | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/docs/src/theory_initial_conditions.md b/docs/src/theory_initial_conditions.md index b4b8437..de96c36 100644 --- a/docs/src/theory_initial_conditions.md +++ b/docs/src/theory_initial_conditions.md @@ -99,6 +99,7 @@ The probablity density (in the final momentum space) carried by the electron sam \mathrm{d}W/\mathrm{d}\bm{p} = \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp(-2\ \mathrm{Im}\ \Phi_{\mathrm{tun}}). ``` + ## SFA with Adiabatic Expansion (SFA-AE) For small Keldysh parameter ``\gamma``, the non-adiabatic effect is not significant, thus an adiabatic expansion scheme can be carried out to develop a modified theory based on the SFA, which is named after the SFA with adiabatic expansion (SFA-AE). It partially includes the non-adiabatic effect and is competent to give similar results compared with that given by the SFA under small Keldysh parameters. @@ -139,7 +140,17 @@ The initial position has the expression ## Ammosov-Delone-Krainov (ADK) +The Ammosov-Delone-Krainov (ADK) theory is used to study the adiabatic tunneling in the strong-field ionization, and is, in a sense, the adiabatic limit of the SFA. +In the adiabatic limit, the laser field can be treated as static, thus we have ``\bm{F}'(t)=\bm{0}`` (higher order derivatives of ``\bm{F}(t)`` remains zero as well). +Substuting it into the expressions of SFA-AE yields the ADK rate +```math +\mathrm{d}W/\mathrm{d}\bm{k}_{\perp} = \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp \left[ -\frac23 \frac{[k_\perp^2+2I_{\mathrm{p}}]^{3/2}}{F} \right], +``` +and the tunneling exit position +```math +\bm{r}_0 = \mathrm{Im} \int_{0}^{t_{\mathrm{i}}} \bm{A}(t_{\mathrm{r}}+\mathrm{i}\tau) \mathrm{d}\tau = \frac{\bm{F}}{2} \frac{k_\perp^2+2I_{\mathrm{p}}}{F^2}. +``` ## Molecular ADK (MOADK) From 640dea5f4d467179495f4f9b01eb72dbbd10cf15 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Thu, 15 Jun 2023 23:50:28 +0800 Subject: [PATCH 08/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/src/theory_initial_conditions.md | 132 +++++++++++++++++++++++--- 1 file changed, 119 insertions(+), 13 deletions(-) diff --git a/docs/src/theory_initial_conditions.md b/docs/src/theory_initial_conditions.md index de96c36..0ba2026 100644 --- a/docs/src/theory_initial_conditions.md +++ b/docs/src/theory_initial_conditions.md @@ -6,7 +6,7 @@ A number of theories can be adapted to provide initial conditions of the classic The initial condition usually consists of three properties: - Initial position ``\bm{r}_0`` (i.e., the tunneling exit position); -- Initial momentum ``\bm{p}_0``, we note that in the trajectory simulation schemes, initial momentum are usually denoted using symbol ``k``; +- Initial momentum ``\bm{p}_0``, we note that in the trajectory simulation schemes, initial momentum are usually denoted using ``\bm{k}_0``; - The corresponding ionization probability ``W`` carried by each electron sample, depending on the time-dependent laser field and the properties of the target atoms/molecules. In the following we will give a brief review on the available theories we implemented in *SemiclassicalSFI.jl*. @@ -26,22 +26,22 @@ Considering the electron evolving under a combined field of the Coulomb field `` ```math H = \frac12 \bm{p}^2 + V(\bm{r}) + \bm{F}(t)\cdot\bm{r}. ``` -Denoting ``\mathinner{|\Psi_0\rangle} = \mathinner{|\psi_0\rangle} \mathrm{e}^{\mathrm{i}I_{\mathrm{p}}t}`` as the unperturbed initial state with ionization potential of ``I_{\mathrm{p}}``, ``\mathinner{|\Psi_{\bm{p}}\rangle}`` as the continuum state of momentum ``\bm{p}``, and +Denoting ``\ket{\Psi_0} = \ket{\psi_0} \mathrm{e}^{\mathrm{i}I_{\mathrm{p}}t}`` as the unperturbed initial state with ionization potential of ``I_{\mathrm{p}}``, ``\ket{\Psi_{\bm{p}}}`` as the continuum state of momentum ``\bm{p}``, and ```math U(t_{\mathrm{f}},t_{\mathrm{i}}) = \exp \left[ -\mathrm{i} \int_{t_{\mathrm{i}}}^{t_{\mathrm{f}}} H(\tau) \mathrm{d}\tau \right] ``` the time-evolution operator, the transition amplitude between the initial state and the final state of momentum ``\bm{p}`` is written as ```math -M_{\bm{p}} = \mathinner{\langle \Psi_{\bm{p}} | U(t_{\mathrm{f}},t_{\mathrm{i}}) | \Psi_0 \rangle}. +M_{\bm{p}} = \braket{ \Psi_{\bm{p}} | U(t_{\mathrm{f}},t_{\mathrm{i}}) | \Psi_0 }. ``` -Here lies the key idea of SFA: when the influence of the Coulomb field to the ionized electrons is weak compared with that of the external laser field, we may neglect the influence of the Coulomb field in the expression of ``M_{\bm{p}}`` by replacing the time-evolution operator with a Coulomb-free one ``U_{\mathrm{f}}``, and meanwhile replacing the continuum state with the Volkov state ``\mathinner{| \Psi^{\mathrm{V}}_{\bm{p}} \rangle}`` which represents a free electron evolving under the same laser field: +Here lies the key idea of SFA: when the influence of the Coulomb field to the ionized electrons is weak compared with that of the external laser field, we may neglect the influence of the Coulomb field in the expression of ``M_{\bm{p}}`` by replacing the time-evolution operator with a Coulomb-free one ``U_{\mathrm{f}}``, and meanwhile replacing the continuum state with the Volkov state ``\ket{\Psi^{\mathrm{V}}_{\bm{p}}}`` which represents a free electron evolving under the same laser field: ```math -M_{\bm{p}} = \mathinner{\langle \Psi^{\mathrm{V}}_{\bm{p}} | U_{\mathrm{f}}(t_{\mathrm{f}},t_{\mathrm{i}}) | \Psi_0 \rangle}, +M_{\bm{p}} = \braket{ \Psi^{\mathrm{V}}_{\bm{p}} | U_{\mathrm{f}}(t_{\mathrm{f}},t_{\mathrm{i}}) | \Psi_0 }, ``` where the Volkov state under the LG is the product of a plane wave and a phase factor: ```math -\mathinner{| \Psi^{\mathrm{V}}_{\bm{p}} \rangle} = \mathinner{| \bm{p}+\bm{A}(t) \rangle} \mathrm{e}^{-\mathrm{i}S_{\bm{p}}(t)}, +\ket{ \Psi^{\mathrm{V}}_{\bm{p}} } = \ket{ \bm{p}+\bm{A}(t) } \mathrm{e}^{-\mathrm{i}S_{\bm{p}}(t)}, ``` and the phase has the expression: ```math @@ -49,15 +49,15 @@ S_{\bm{p}}(t) = \int^{t} \frac12 [\bm{p}+\bm{A}(\tau)]^2 \mathrm{d}\tau. ``` In this way the ``M_{\bm{p}}`` is expressed as ```math -M_{\bm{p}} = -\mathrm{i} \int_{t_{\mathrm{i}}}^{t_{\mathrm{f}}} \mathinner{\langle \bm{p}+\bm{A}(\tau) | \bm{F}(\tau)\cdot\bm{r} | \psi_0 \rangle} \mathrm{e}^{\mathrm{i}\tilde{S}_{\bm{p}}(\tau)} \mathrm{d}\tau, +M_{\bm{p}} = -\mathrm{i} \int_{t_{\mathrm{i}}}^{t_{\mathrm{f}}} \braket{ \bm{p}+\bm{A}(\tau) | \bm{F}(\tau)\cdot\bm{r} | \psi_0 } \mathrm{e}^{\mathrm{i}\tilde{S}_{\bm{p}}(\tau)} \mathrm{d}\tau, ``` -and we note that here we have extracted the phase factor of ``\mathinner{|\Psi_0\rangle}`` and combined it with the former ``\mathrm{e}^{\mathrm{i}S_{\bm{p}}(t)}``, giving +and we note that here we have extracted the phase factor of ``\ket{\Psi_0}`` and combined it with the former ``\mathrm{e}^{\mathrm{i}S_{\bm{p}}(t)}``, giving ```math \tilde{S}_{\bm{p}}(t) = \int^{t} \left[ \frac12 [\bm{p}+\bm{A}(\tau)]^2 + I_{\mathrm{p}} \right] \mathrm{d}\tau. ``` Utilizing the saddle-point approximation (SPA) would give a more consise expression of ``M_{\bm{p}}``. -The variation of ``\tilde{S}_{\bm{p}}(t)`` is much more sensitive than that of ``\mathinner{\langle \bm{p}+\bm{A}(t) | \bm{F}(t)\cdot\bm{r} | \psi_0 \rangle}`` as ``t`` varies, which leads to a fact that the whole integrand in our latest expression of ``M_{\bm{p}}`` oscillates in its complex phase and its values cancel out each other in most cases, except when the variation of the phase ``\tilde{S}_{\bm{p}}(t)`` becomes stable, i.e., at the saddle points of ``\tilde{S}_{\bm{p}}(t)``. The saddle points ``t_{\mathrm{s}}=t_{\mathrm{r}}+\mathrm{i}t_{\mathrm{i}}`` are the zeroes of the derivative of the complex function ``\tilde{S}_{\bm{p}}(t)``, which satisfy +The variation of ``\tilde{S}_{\bm{p}}(t)`` is much more sensitive than that of ``\braket{ \bm{p}+\bm{A}(t) | \bm{F}(t)\cdot\bm{r} | \psi_0 }`` as ``t`` varies, which leads to a fact that the whole integrand in our latest expression of ``M_{\bm{p}}`` oscillates in its complex phase and its values cancel out each other in most cases, except when the variation of the phase ``\tilde{S}_{\bm{p}}(t)`` becomes stable, i.e., at the saddle points of ``\tilde{S}_{\bm{p}}(t)``. The saddle points ``t_{\mathrm{s}}=t_{\mathrm{r}}+\mathrm{i}t_{\mathrm{i}}`` are the zeroes of the derivative of the complex function ``\tilde{S}_{\bm{p}}(t)``, which satisfy ```math \partial_t \tilde{S}_{\bm{p}}(t) |_{t=t_{\mathrm{s}}} = \frac12 [\bm{p}+\bm{A}(t_{\mathrm{s}})]^2 + I_{\mathrm{p}} = 0. ``` @@ -118,14 +118,14 @@ and t_{\mathrm{i}} = \sqrt{\frac{k^2(t_{\mathrm{r}})+2I_{\mathrm{p}}}{F^2(t_{\mathrm{r}})-\bm{k}(t_{\mathrm{r}}) \cdot \bm{F}'(t_{\mathrm{r}})}}. ``` -The ``\mathrm{Im}\ \Phi_{\mathrm{tun}}`` related to the ionization probability, in the SFA-AE, is +The ``\mathrm{Im}\ \Phi_{\mathrm{tun}}`` related to the ionization rate, in the SFA-AE, is ```math \mathrm{Im}\ \Phi_{\mathrm{tun}} \approx -\frac13 \sqrt{\frac{[k^2(t_{\mathrm{r}})+2I_{\mathrm{p}}]^3}{F^2(t_{\mathrm{r}})-\bm{k}(t_{\mathrm{r}}) \cdot \bm{F}'(t_{\mathrm{r}})}}, ``` and we obtain ```math \begin{aligned} - \mathrm{d}W/\mathrm{d}\bm{k}_{\perp} + \mathrm{d}W/\mathrm{d}\bm{p} &= \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp(-2\ \mathrm{Im}\ \Phi_{\mathrm{tun}}) \\ &= \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp \left[ -\frac23 \sqrt{\frac{[k_\perp^2+2I_{\mathrm{p}}]^3}{F^2-\bm{k}_\perp \cdot \bm{F}'}} \right], \end{aligned} @@ -145,13 +145,119 @@ The Ammosov-Delone-Krainov (ADK) theory is used to study the adiabatic tunneling In the adiabatic limit, the laser field can be treated as static, thus we have ``\bm{F}'(t)=\bm{0}`` (higher order derivatives of ``\bm{F}(t)`` remains zero as well). Substuting it into the expressions of SFA-AE yields the ADK rate ```math -\mathrm{d}W/\mathrm{d}\bm{k}_{\perp} = \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp \left[ -\frac23 \frac{[k_\perp^2+2I_{\mathrm{p}}]^{3/2}}{F} \right], +\mathrm{d}W/\mathrm{d}\bm{p} = \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp \left[ -\frac23 \frac{[k_\perp^2+2I_{\mathrm{p}}]^{3/2}}{F} \right], ``` and the tunneling exit position ```math \bm{r}_0 = \mathrm{Im} \int_{0}^{t_{\mathrm{i}}} \bm{A}(t_{\mathrm{r}}+\mathrm{i}\tau) \mathrm{d}\tau = \frac{\bm{F}}{2} \frac{k_\perp^2+2I_{\mathrm{p}}}{F^2}. ``` -## Molecular ADK (MOADK) + +## Molecular ADK (MO-ADK) + +The molecular ADK (MO-ADK) theory generalizes the original ADK theory by extending the application scope from atomic to simple linear molecules. + +In the MO-ADK theory, the wavefunction of a linear molecule's ionizing orbital behaves asymptotically as +```math +\psi_0^{(m)}(\bm{r}) \sim \sum_l C_l F_l(r) Y_{lm}(\theta,\phi) +``` +in the molecular frame (MF) when ``r\rightarrow\infty``, where ``m`` denotes the magnetic quantum number along the molecular axis (``m=0,1,2`` denotes ``\sigma,\pi`` and ``\delta`` symmetries respectively). +Assigning ``\kappa=\sqrt{2I_{\mathrm{p}}}``, the ``F_l(r)`` has the following asymptotic behavior when ``r\rightarrow\infty``: +```math +F_l(r) \sim r^{Z/\kappa-1} \mathrm{e}^{-\kappa r}. +``` + +We assume the electric field is pointing towards the ``z`` axis in the laboratory frame (LF). +The angle-dependent tunneling ionization rate in the MO-ADK theory reads +```math +\Gamma(\beta,\gamma) = \mathrm{d}W/\mathrm{d}t = \sum_{m'} \frac{|B_{m'}(\beta,\gamma)|^2}{2^{|m'|}|m'|!} \kappa^{-|m'|} \left(\frac{2\kappa^2}{F}\right)^{2Z/\kappa-|m'|-1} \mathrm{e}^{-2\kappa^3/3F}, +``` +where the molecule's orientation is described using a set of Euler angles ``\hat{\bm{R}} = (\alpha,\beta,\gamma)`` (``z-y'-z''`` convention), which represents the rotational transformation from the MF to the LF; ``B_{m'}(\beta,\gamma)`` are the structural parameters which depend on the molecule's orbital wavefunction (here we omitted the ``\alpha`` dependence because the structural parameters are independent of ``\alpha``). +The structural parameters ``B_{m'}(\beta,\gamma)`` have the following expression: +```math +B_{m'}(\beta,\gamma) = C_l d_{m' m}^{l}(\beta) \mathrm{e}^{-\mathrm{i}m\gamma} Q_{l m'}, +``` +with ``d_{m' m}^{l}(\beta)`` being the Wigner-``d`` rotation matrix, and +```math +Q_{l m'} = (-1)^{m'} \sqrt{\frac{(2l+1)(l+|m'|)!}{2(l-|m'|)!}}. +``` + +To ultilize the MO-ADK theory to provide the initial conditions in the trajectory simulation, we simply adopt the result of the atomic ADK theory: +```math +\bm{r}_0 = \frac{\bm{F}}{2} \frac{k_\perp^2+2I_{\mathrm{p}}}{F^2}. +``` +As for the ionization probability, we include the influence of the initial kinetic energy ``k_\perp^2/2`` by replacing the ``\kappa=\sqrt{2I_{\mathrm{p}}}`` with ``\kappa'(k_\perp)=\sqrt{2I_{\mathrm{p}}+k_\perp^2}`` in the exponential term of the ionization probability in the MO-ADK theory, giving +```math +\mathrm{d}W/\mathrm{d}\bm{k}_\perp \mathrm{d}t = \sum_{m'} \frac{|B_{m'}(\beta,\gamma)|^2}{2^{|m'|}|m'|!} \kappa^{-|m'|} \left(\frac{2\kappa^2}{F}\right)^{2Z/\kappa-|m'|-1} \mathrm{e}^{-2\kappa'^3(k_\perp)/3F}. +``` + +[[[Question: The normalization coefficient?]]] + ## Weak-Field Asymptotic Theory (WFAT) + +The weak-field asymptotic theory (WFAT) generalizes the tunneling ionization from isotropic atomic potentials to arbitrary molecular potentials. Compared with the MO-ADK theory, the WFAT accounts for the influence of the molecules' permanent dipole moment, and is applicable for complex molecules other than simple linear molecules. + +The formulation of the WFAT is based on the expansion in the parabolic coordinates. +The total ionization rate ``\Gamma(\beta,\gamma) = \mathrm{d}W/\mathrm{d}t``, is split into different parabolic channels: +```math +\Gamma(\beta,\gamma) = \sum_\nu \Gamma_\nu(\beta,\gamma), +``` +where ``\Gamma_\nu(\beta,\gamma)`` are partial rates of parabolic quantum number indices ``\nu=(n_\xi,m)``, and ``n_\xi=0,1,2,\cdots``, ``m=0,\pm 1,\pm 2,\cdots``. +In the leading-order approximation of the WFAT, the partial rates can be separated into two factors, namely the structural part ``|G_\nu(\beta,\gamma)|^2`` and the field part ``W_\nu(F)``: +```math +\Gamma_\nu(\beta,\gamma) = |G_\nu(\beta,\gamma)|^2 W_\nu(F). +``` +The field factor is expressed as +```math +W_\nu(F) = \frac{\kappa}{2} \left(\frac{4\kappa^2}{F}\right)^{2Z/\kappa-2n_\xi-|m|-1} \mathrm{e}^{-2\kappa^3/3F}. +``` +The structure factor, in the integral representation of the WFAT, is given as an integral: +```math +G_\nu (\beta,\gamma) = \mathrm{e}^{-\kappa\mu_z} \int \Omega_\nu^* \left(\hat{\bm{R}}^{-1} \bm{r}\right) \hat{V}_{\mathrm{c}}(\bm{r}) \psi_0(\bm{r}) \mathrm{d} \bm{r}, +``` +where ``\psi_0`` is the wavefunction of the ionizing orbital, +```math +\bm{\mu} = \int \psi_0^*(\bm{r}) \bm{r} \psi_0(\bm{r}) \mathrm{d} \bm{r} +``` +denotes the orbital dipole moment in the LF, with ``\mu_z`` being its component along the field direction; +```math +\Omega_\nu(\bm{r}) = \sum_{l=|m|}^{\infty} \Omega^\nu_{lm}(\bm{r}) = \sum_{l=|m|}^{\infty} R_l^\nu(r) Y_{lm}(\theta, \phi) +``` +is a reference function which can be expanded into spherical harmonics, its radial part is expressed as +```math +R_l^\nu(r)=\omega_l^\nu \ (\kappa r)^l \ \mathrm{e}^{-\kappa r} \ \mathrm{M}(l+1-Z/\kappa, 2l+2, 2 \kappa r), +``` +with ``\mathrm{M}(a,b,x)`` being the confluent hyper-geometric function and +```math +\begin{aligned} + \omega_l^\nu = & \ (-1)^{l+(|m|-m)/2+1}\ 2^{l+3/2}\ \kappa^{Z/\kappa-(|m|+1)/2-n_\xi} \\ + & \times \sqrt{(2l+1)(l+m)!(l-m)!(|m|+n_\xi)!n_\xi!}\ \frac{l!}{(2l+1)!} \\ + & \times \!\!\!\!\!\! \sum_{k=0}^{\min{(n_\xi,l-|m|)}} \!\!\!\!\!\!\!\!\!\! \frac{\Gamma(l+1-Z/\kappa+n_\xi-k)}{k!(l-k)!(|m|+k)!(l-|m|-k)!(n_\xi-k)!} +\end{aligned} +``` +the normalization coefficient; +``\hat{V}_{\mathrm{c}}(\bm{r})=\hat{V}(\bm{r})+Z/r`` is the core potential with the Coulomb tail removed, where ``Z`` is the asymptotic charge of the residual ion. + +The effective potential ``\hat{V}(\bm{r})`` describes the interaction between the ionizing electron and the residual parent ion. +Under the framework of the Hartree-Fock method, the effective potential consists of three parts, namely the nuclear Coulomb potential (``V_{\mathrm{nuc}}``), the direct (``V_{\mathrm{d}}``) and exchange (``V_{\mathrm{ex}}``) parts of inter-electron interactions: +```math +\hat{V}(\bm{r}) = V_{\mathrm{nuc}}(\bm{r}) + V_{\mathrm{d}}(\bm{r}) + \hat{V}_{\mathrm{ex}}(\bm{r}), +``` +and +```math +\begin{aligned} + V_{\mathrm{nuc}}(\bm{r}) &= -\sum_{A=1}^{N_{\mathrm{atm}}} \frac{Z_A}{\left|\bm{r}-\bm{R}_A\right|}, \\ + V_{\mathrm{d}}(\bm{r}) &= \sum_{i=1}^N \int \frac{\psi_i^*(\bm{r}') \psi_i(\bm{r}')}{|\bm{r}-\bm{r}'|} \mathrm{d} \bm{r}', \\ + \hat{V}_{\mathrm{ex}}(\bm{r}) \psi_0(\bm{r}) &= -\sum_{i=1}^N \psi_i(\bm{r}) \int \frac{\psi_i^*(\bm{r}') \psi_0(\bm{r}')}{|\bm{r}-\bm{r}'|} \braket{\sigma_i | \sigma_0} \mathrm{d} \bm{r}', +\end{aligned} +``` +where ``N`` is the number of electrons, ``N_{\mathrm{atm}}`` is the number of nuclei, ``\psi_i(\bm{r})`` and ``\sigma_i`` denote the molecular orbital and the spin state of the electron of index ``i`` (``\braket{\sigma_i|\sigma_j}=1`` if electrons of index ``i`` and ``j`` have the same spin, and ``\braket{\sigma_i|\sigma_j}=0`` otherwise), ``Z_A`` and ``\bm{R}_A`` are the nuclear charge and position of atom of index ``A``. + +As the WFAT provides only the ionization rate ``\Gamma = \mathrm{d}W/\mathrm{d}t`` as the MO-ADK does, we adopt the same procedure as we did in the MO-ADK theory to provide the initial conditions for the trajectory simulation. +The initial position ``\bm{r}_0`` is the same as that in the MO-ADK theory, and the ionization rate reads +```math +\mathrm{d}W/\mathrm{d}\bm{k}_\perp \mathrm{d}t = \sum_\nu |G_\nu(\beta,\gamma)|^2 \cdot \frac{\kappa}{2} \left(\frac{4\kappa^2}{F}\right)^{2Z/\kappa-2n_\xi-|m|-1} \mathrm{e}^{-2\kappa'^3(k_\perp)/3F}. +``` + +[[[Question: The normalization coefficient?]]] From 19977973a71399e97aee6aaebc71f996f7ef6f33 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Sat, 17 Jun 2023 15:14:34 +0800 Subject: [PATCH 09/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/make.jl | 5 +- ...tions.md => theory1_initial_conditions.md} | 4 +- ...ry2_trajectory_simulation_phase_methods.md | 46 +++++++++++++++++++ 3 files changed, 51 insertions(+), 4 deletions(-) rename docs/src/{theory_initial_conditions.md => theory1_initial_conditions.md} (99%) create mode 100644 docs/src/theory2_trajectory_simulation_phase_methods.md diff --git a/docs/make.jl b/docs/make.jl index fefcac3..03564c7 100644 --- a/docs/make.jl +++ b/docs/make.jl @@ -3,7 +3,8 @@ using Documenter, SemiclassicalSFI makedocs( sitename="SemiclassicalSFI.jl", pages = [ - "Home" => "index.md", - "Initial Conditions" => "theory_initial_conditions.md" + "Home" => "index.md", + "Theory: Initial Conditions" => "theory1_initial_conditions.md", + "Theory: Trajectory Simulation and Phase Methods" => "theory2_trajectory_simulation_phase_methods.md" ] ) \ No newline at end of file diff --git a/docs/src/theory_initial_conditions.md b/docs/src/theory1_initial_conditions.md similarity index 99% rename from docs/src/theory_initial_conditions.md rename to docs/src/theory1_initial_conditions.md index 0ba2026..f54123d 100644 --- a/docs/src/theory_initial_conditions.md +++ b/docs/src/theory1_initial_conditions.md @@ -1,4 +1,4 @@ -# Initial Conditions +# Theory: Initial Conditions *This section reviews commonly-used theories used to provide initial conditions in the trajectory simulations.* @@ -13,7 +13,7 @@ In the following we will give a brief review on the available theories we implem Atomic units (a.u.) are used throughout unless stated otherwise. ```@contents -Pages = ["theory_initial_conditions.md"] +Pages = ["theory1_initial_conditions.md"] ``` ## Strong-Field Approximation (SFA) diff --git a/docs/src/theory2_trajectory_simulation_phase_methods.md b/docs/src/theory2_trajectory_simulation_phase_methods.md new file mode 100644 index 0000000..bcae3ab --- /dev/null +++ b/docs/src/theory2_trajectory_simulation_phase_methods.md @@ -0,0 +1,46 @@ +# Theory: Trajectory Simulation and Phase Methods + +*This section reviews the trajectory simulation procedure and the phase methods within.* + +Given the initial conditions, the tunneled electrons evolve classically in the combined field of Coulomb and laser, following a classical trajectory, the scheme is named after the *Classical Trajectory Monte Carlo (CTMC)*. +Apart from the position and momentum, phase methods like the *Quantum Trajectory Monte Carlo (QTMC)* and *Semiclassical Two-Step Model (SCTS)* give an additional quantum phase property to the classical trajectories, which are capable of reproducing more details in the final momentum spectrum than the full-classical CTMC. + +In the following we review the scheme of trajectory simulation and introduce the quantum phase methods available at present. +Note that atomic units (a.u.) is used throughout. + +```@contents +Pages = ["theory2_trajectory_simulation_phase_methods.md"] +``` + + +## Classical Trajectory Monte Carlo (CTMC) + +In the CTMC, each sample electron carries a probability ``W``, following a classical trajectory, and finally ends up with a final momentum ``\bm{p}_\infty = \bm{p}|_{t=\infty}``, which is our interested physical quantity. + +The tunneled electrons, each having different tunneling time, initial positions and momenta, evolve under the Newtonian equation of motion: +```math +\ddot{\bm{r}} = - \bm{F}(t) - \bm{\nabla}V(\bm{r}), +``` +where ``V(\bm{r})`` denotes the potential of the parent ion. + +After the laser ends, the electron interacts only with the residual parent ion. +At a distance from the parent ion, the electron interacts with the potential's Coulomb tail, and its Runge-Lenz vector ``\bm{a} = \bm{p}\times\bm{L} - Z\bm{r}/r`` can be viewed as approximately conserved. Taking advantage of this conserved quantity, combining with the conservation of angular momentum and energy, we obtain the expression of the final momentum: +```math +\begin{aligned} + \bm{p}_\infty &= p_\infty \frac{p_\infty(\bm{L}\times\bm{a})-\bm{a}}{1+p_\infty^2 L^2}, \\ + p_\infty^2/2 &= p^2/2 - Z/r, \\ + \bm{L} &= \bm{r}\times\bm{p}, \\ + \bm{a} &= \bm{p}\times\bm{L} - Z\bm{r}/r, \\ +\end{aligned} +``` +where ``\bm{r},\bm{p}`` are quantities of the electron at any time after the laser ends. +This scheme applies for electrons with positive energy, which are able to finally escape the parent ion and reach the detector. +For electrons with negative energy, we assume that they finally become rydberg states. + +Finally, electrons with similar final momenta would be collected by summing up the probabilities they carry: ``W_{\bm{p}} = \sum_i{W_i}``, and the final momentum spectrum is given by ``W_{\bm{p}}``. + + + +## Quantum Trajectory Monte Carlo (QTMC) + +## Semiclassical Two-Step Model (SCTS) From 470085c88a3fedc672ff7b124c18b82754ce5f04 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Sun, 18 Jun 2023 00:36:54 +0800 Subject: [PATCH 10/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/src/theory1_initial_conditions.md | 2 +- .../theory2_trajectory_simulation_phase_methods.md | 14 ++++++++++++-- 2 files changed, 13 insertions(+), 3 deletions(-) diff --git a/docs/src/theory1_initial_conditions.md b/docs/src/theory1_initial_conditions.md index f54123d..14259bf 100644 --- a/docs/src/theory1_initial_conditions.md +++ b/docs/src/theory1_initial_conditions.md @@ -6,7 +6,7 @@ A number of theories can be adapted to provide initial conditions of the classic The initial condition usually consists of three properties: - Initial position ``\bm{r}_0`` (i.e., the tunneling exit position); -- Initial momentum ``\bm{p}_0``, we note that in the trajectory simulation schemes, initial momentum are usually denoted using ``\bm{k}_0``; +- Initial momentum ``\bm{p}_0``, we note that in the trajectory simulation schemes, initial momenta are usually denoted using ``\bm{k}_0``; - The corresponding ionization probability ``W`` carried by each electron sample, depending on the time-dependent laser field and the properties of the target atoms/molecules. In the following we will give a brief review on the available theories we implemented in *SemiclassicalSFI.jl*. diff --git a/docs/src/theory2_trajectory_simulation_phase_methods.md b/docs/src/theory2_trajectory_simulation_phase_methods.md index bcae3ab..1967777 100644 --- a/docs/src/theory2_trajectory_simulation_phase_methods.md +++ b/docs/src/theory2_trajectory_simulation_phase_methods.md @@ -37,10 +37,20 @@ where ``\bm{r},\bm{p}`` are quantities of the electron at any time after the las This scheme applies for electrons with positive energy, which are able to finally escape the parent ion and reach the detector. For electrons with negative energy, we assume that they finally become rydberg states. -Finally, electrons with similar final momenta would be collected by summing up the probabilities they carry: ``W_{\bm{p}} = \sum_i{W_i}``, and the final momentum spectrum is given by ``W_{\bm{p}}``. - +Finally, electrons with similar final momenta (i.e., in the same small box of the final momentum grid) would be collected by summing up the probabilities they carry: ``W_{\bm{p}} = \sum_i{W_i}``, and the final momentum spectrum is given by ``W_{\bm{p}}``. ## Quantum Trajectory Monte Carlo (QTMC) +Compared with the CTMC, the QTMC scheme endows each electron trajectory with a quantum phase ``\Phi`` based on the Feynman path-integral approach. +The phase gets acculmulated during the electron's excursion and is expressed as +```math +\Phi = - \int_{t_0}^\infty \left[ \frac{p^2}{2} + V(\bm{r}) + I_{\mathrm{p}} \right] \mathrm{d}t. +``` +where ``t_0`` is the time when the electron tunneled. +Finally the momentum spectrum is given by coherently summing up the probability amplitude, and taking the square modulus of the summation result: +```math +W_{\bm{p}} = \left| \sum_i \sqrt{W_i}\ \mathrm{e}^{\mathrm{i}\Phi_i} \right|^2. +``` + ## Semiclassical Two-Step Model (SCTS) From 24ad8ed540553a03adaa43e2431d520fdc3ba52e Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Sun, 18 Jun 2023 16:10:13 +0800 Subject: [PATCH 11/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- ...ry2_trajectory_simulation_phase_methods.md | 36 +++++++++++++++++-- 1 file changed, 34 insertions(+), 2 deletions(-) diff --git a/docs/src/theory2_trajectory_simulation_phase_methods.md b/docs/src/theory2_trajectory_simulation_phase_methods.md index 1967777..896f4e6 100644 --- a/docs/src/theory2_trajectory_simulation_phase_methods.md +++ b/docs/src/theory2_trajectory_simulation_phase_methods.md @@ -3,7 +3,7 @@ *This section reviews the trajectory simulation procedure and the phase methods within.* Given the initial conditions, the tunneled electrons evolve classically in the combined field of Coulomb and laser, following a classical trajectory, the scheme is named after the *Classical Trajectory Monte Carlo (CTMC)*. -Apart from the position and momentum, phase methods like the *Quantum Trajectory Monte Carlo (QTMC)* and *Semiclassical Two-Step Model (SCTS)* give an additional quantum phase property to the classical trajectories, which are capable of reproducing more details in the final momentum spectrum than the full-classical CTMC. +Apart from the position and momentum, phase methods like the *Quantum Trajectory Monte Carlo (QTMC)* and *Semiclassical Two-Step (SCTS) Model* give an additional quantum phase property to the classical trajectories, which are capable of reproducing more details in the final momentum spectrum than the full-classical CTMC. In the following we review the scheme of trajectory simulation and introduce the quantum phase methods available at present. Note that atomic units (a.u.) is used throughout. @@ -53,4 +53,36 @@ Finally the momentum spectrum is given by coherently summing up the probability W_{\bm{p}} = \left| \sum_i \sqrt{W_i}\ \mathrm{e}^{\mathrm{i}\Phi_i} \right|^2. ``` -## Semiclassical Two-Step Model (SCTS) +It's also worthwhile noting that in practical implementation, the upper limit of the integral of the quantum phase ``\Phi`` doesn't have to be infinity. +Since electrons which arrived at the same final momentum share the same energy after the laser ends (at ``t_{\mathrm{f}}``), the integral +```math +\int_{t_{\mathrm{f}}}^\infty \left[ \frac{p^2}{2} + V(\bm{r}) + I_{\mathrm{p}} \right] \mathrm{d}t +``` +is same for electrons with the same final momentum. +Therefore, in numerical implementation, the upper limit of the phase integral can be simply set as the end of the laser, i.e., the ``t_{\mathrm{f}}``. + +## Semiclassical Two-Step (SCTS) Model + +The SCTS model improves the quantum phase in the QTMC scheme, giving +```math +\Phi = - \bm{k}_0\cdot\bm{r}_0 - \int_{t_0}^\infty \left[ \frac{p^2}{2} + V(\bm{r}) - \bm{r}\cdot\bm{\nabla}V(\bm{r}) + I_{\mathrm{p}} \right] \mathrm{d}t. +``` +The difference between the SCTS phase and the QTMC lies in two aspects: +The first is the initial phase ``\bm{k}_0\cdot\bm{r}_0``, which is non-zero for non-zero initial longitutinal momentum ``k_\parallel`` w.r.t. the non-adiabatic tunneling process. +The second is the ``\bm{r}\cdot\bm{\nabla}V(\bm{r})`` term in the integrand which is omitted in the QTMC scheme. + +For the SCTS model, the phase integral in the interval ``[t_{\mathrm{f}},\infty)`` cannot be simply neglected due to the presence of the ``\bm{r}\cdot\bm{\nabla}V(\bm{r})`` term in the integrand. +However, the integral of this term can be reduced to an analytical expression in case of Coulomb potential (``V(r)=Z/r``): +```math +\begin{aligned} + \Phi_{\mathrm{f}}^{\mathrm{C}}(t_{\mathrm{f}}) + &= \int_{t_{\mathrm{f}}}^\infty \bm{r}\cdot\bm{\nabla}V(\bm{r}) \mathrm{d}t \\ + &= Z \int_{t_{\mathrm{f}}}^\infty \frac{\mathrm{d}t}{r} \\ + &= - \frac{Z}{\kappa} \left[ \ln{g} + \sinh^{-1} \left( \frac{\kappa}{g}\bm{r}_{\mathrm{f}}\cdot\bm{p}_{\mathrm{f}} \right) \right], +\end{aligned} +``` +where ``\bm{r}_{\mathrm{f}}=\bm{r}(t_{\mathrm{f}})``, ``\bm{p}_{\mathrm{f}}=\bm{p}(t_{\mathrm{f}})`` and ``g = \sqrt{1+2\kappa^2 L^2} = \sqrt{1+2\kappa^2 (\bm{r}_{\mathrm{f}}\times\bm{p}_{\mathrm{f}})^2}``. +In this way we obtain the expression of the SCTS phase that is suitable for numerical implementation: +```math +\Phi = - \bm{k}_0\cdot\bm{r}_0 + I_{\mathrm{p}}t_0 - \int_{t_0}^{t_{\mathrm{f}}} \left[ \frac{p^2}{2} + V(\bm{r}) - \bm{r}\cdot\bm{\nabla}V(\bm{r}) \right] \mathrm{d}t + \Phi_{\mathrm{f}}^{\mathrm{C}}(t_{\mathrm{f}}). +``` From 81d6e7ef96406b481b8f085dac04f3687ce1cefa Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Tue, 20 Jun 2023 00:58:23 +0800 Subject: [PATCH 12/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/make.jl | 3 +- docs/src/index.md | 4 +-- docs/src/program1_targets.md | 12 +++++++ docs/src/theory1_initial_conditions.md | 33 ++++++++++++++----- ...ry2_trajectory_simulation_phase_methods.md | 13 ++++++-- 5 files changed, 50 insertions(+), 15 deletions(-) create mode 100644 docs/src/program1_targets.md diff --git a/docs/make.jl b/docs/make.jl index 03564c7..08e8faf 100644 --- a/docs/make.jl +++ b/docs/make.jl @@ -5,6 +5,7 @@ makedocs( pages = [ "Home" => "index.md", "Theory: Initial Conditions" => "theory1_initial_conditions.md", - "Theory: Trajectory Simulation and Phase Methods" => "theory2_trajectory_simulation_phase_methods.md" + "Theory: Trajectory Simulation and Phase Methods" => "theory2_trajectory_simulation_phase_methods.md", + "Targets" => "program1_targets.md" ] ) \ No newline at end of file diff --git a/docs/src/index.md b/docs/src/index.md index aca4bec..0e5a816 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -19,9 +19,9 @@ The essence of the trajectory simulation scheme lies in two aspects: After decades of accumulation of research and development, the trajectory simulation has grown to a complete solution of research on strong-field ionization of atoms and molecules. Developing a library with implementation of existing methods, efficiency of calculation, extensibility for future development and ease of maintenance would provide great convenience for theoretical research on strong-field ionization. With such aim, here we present *SemiclassicalSFI.jl*, a program package written in julia language, which provides a general, efficient and out-of-box solution of performing trajectory simulations. -[^Corkum_1989]: Corkum, P. B. *et al.* Above-Threshold Ionization in the Long-Wavelength Limit. *Phys. Rev. Lett.* **62**(11), 1259–1262 (1989). DOI: [10.1103/PhysRevLett.62.1259](http://dx.doi.org/10.1103/PhysRevLett.62.1259) +[^Corkum_1989]: P. B. Corkum *et al.*, Above-Threshold Ionization in the Long-Wavelength Limit. *Phys. Rev. Lett.* **62**(11), 1259–1262 (1989). DOI: [10.1103/PhysRevLett.62.1259](https://dx.doi.org/10.1103/PhysRevLett.62.1259) -[^Hu_1997]: Hu, B. *et al.* Plateau in Above-Threshold-Ionization Spectra and Chaotic Behavior in Rescattering Processes. *Phys. Lett. A* **236**(5–6), 533–542 (1997). DOI: [10.1016/S0375-9601(97)00811-6](http://dx.doi.org/10.1016/S0375-9601(97)00811-6) +[^Hu_1997]: B. Hu *et al.*, Plateau in Above-Threshold-Ionization Spectra and Chaotic Behavior in Rescattering Processes. *Phys. Lett. A* **236**, 533–542 (1997). DOI: [10.1016/S0375-9601(97)00811-6](https://dx.doi.org/10.1016/S0375-9601(97)00811-6) ## Features diff --git a/docs/src/program1_targets.md b/docs/src/program1_targets.md new file mode 100644 index 0000000..9d618cd --- /dev/null +++ b/docs/src/program1_targets.md @@ -0,0 +1,12 @@ +# Targets + +*This section provides information of available targets (atoms/molecules) in the library.* + +A target interacts with the laser field and release the electron through multi-photon or tunneling processes. +Here we list available targets implemented in the library. + +## Hydrogen-Like Atom + +## Single-Active-Electron (SAE) Atom + +## Molecule \ No newline at end of file diff --git a/docs/src/theory1_initial_conditions.md b/docs/src/theory1_initial_conditions.md index 14259bf..eb33716 100644 --- a/docs/src/theory1_initial_conditions.md +++ b/docs/src/theory1_initial_conditions.md @@ -18,7 +18,7 @@ Pages = ["theory1_initial_conditions.md"] ## Strong-Field Approximation (SFA) -The Strong-Field Approximation (SFA) is originated from the Keldysh theory of strong-field ionization. +The Strong-Field Approximation (SFA) [^Popruzhenko_2014] is originated from the Keldysh theory of strong-field ionization. Compared with the pertubative methods and adiabatic tunneling theories, the SFA is able to predict both the multi-photon and the tunneling process during the laser-atom interaction, as well as high-order non-pertubative phenomenona such as the above-threshold ionization (ATI) because it fully includes the non-adiabatic effect of the laser-atom interaction. The broad scope of SFA has contributed to its widespread application in theoretical investigations of strong-field ionization. @@ -66,7 +66,7 @@ The integral can be approximated by a summation over the saddle points: M_{\bm{p}} \approx \sum_{t_{\mathrm{s}}} P_{\bm{p}}(t_{\mathrm{s}}) \mathrm{e}^{\mathrm{i}\tilde{S}_{\bm{p}}(t_{\mathrm{s}})}, ``` where ``P_{\bm{p}}(t_{\mathrm{s}})`` denotes the prefactor. -Here we use a modified version of SFA which takes account of the Coulomb potential, which gives the prefactor +Here we use a modified version of SFA which takes account of the Coulomb potential [^Kjeldsen_2006] [^Milosevic_2006], which gives the prefactor ```math P_{\bm{p}}(t_{\mathrm{s}}) = \{ [\bm{p}+\bm{A}(t_{\mathrm{s}})] \cdot \bm{F}(t_{\mathrm{s}}) \}^{-\alpha/2}, ``` @@ -99,10 +99,14 @@ The probablity density (in the final momentum space) carried by the electron sam \mathrm{d}W/\mathrm{d}\bm{p} = \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp(-2\ \mathrm{Im}\ \Phi_{\mathrm{tun}}). ``` +[^Popruzhenko_2014]: S. V. Popruzhenko, Keldysh Theory of Strong Field Ionization: History, Applications, Difficulties and Perspectives. *J. Phys. B: At. Mol. Opt. Phys.* **47**, 204001 (2014). DOI:[10.1088/0953-4075/47/20/204001](https://dx.doi.org/10.1088/0953-4075/47/20/204001) +[^Kjeldsen_2006]: T. K. Kjeldsen *et al.*, Strong-Field Ionization of Atoms and Molecules: The Two-Term Saddle-Point Method. *Phys. Rev. A* **74**, 023407 (2006). DOI:[10.1103/PhysRevA.74.023407](https://dx.doi.org/10.1103/PhysRevA.74.023407) +[^Milosevic_2006]: D. B. Milošević *et al.*, Above-Threshold Ionization by Few-Cycle Pulses. *J. Phys. B: At. Mol. Opt. Phys.* **39**, R203–R262 (2006). DOI: [10.1088/0953-4075/39/14/R01](https://dx.doi.org/10.1088/0953-4075/39/14/R01) + ## SFA with Adiabatic Expansion (SFA-AE) -For small Keldysh parameter ``\gamma``, the non-adiabatic effect is not significant, thus an adiabatic expansion scheme can be carried out to develop a modified theory based on the SFA, which is named after the SFA with adiabatic expansion (SFA-AE). It partially includes the non-adiabatic effect and is competent to give similar results compared with that given by the SFA under small Keldysh parameters. +For small Keldysh parameter ``\gamma``, the non-adiabatic effect is not significant, thus an adiabatic expansion scheme can be carried out to develop a modified theory based on the SFA, which is named after the SFA with adiabatic expansion (SFA-AE) [^Ni_2018]. It partially includes the non-adiabatic effect and is competent to give similar results compared with that given by the SFA under small Keldysh parameters. The SFA-AE is applicable when the Keldysh parameter is small or the non-adiabatic effect is insignificant, and we recall that in the SFA there is a corresponding quantity ``t_{\mathrm{i}}`` which quantifies the non-adiabacity of tunneling. For small ``t_{\mathrm{i}}``, we expand the vector potential ``\bm{A}(t_{\mathrm{r}} + \mathrm{i}t_{\mathrm{i}})`` at ``t_{\mathrm{r}}``, up to the second order of ``t_{\mathrm{i}}``: @@ -137,10 +141,13 @@ The initial position has the expression \bm{r}_0 = \mathrm{Im} \int_{0}^{t_{\mathrm{i}}} \bm{A}(t_{\mathrm{r}}+\mathrm{i}\tau) \mathrm{d}\tau = \frac{\bm{F}}{2} \frac{k_\perp^2+2I_{\mathrm{p}}}{F^2-\bm{k}_\perp \cdot \bm{F}'}. ``` +[^Ni_2018]: H. Ni *et al.*, Tunneling Criteria and a Nonadiabatic Term for Strong-Field Ionization. *Phys. Rev. A* **98**, 013411 (2018). DOI:[10.1103/PhysRevA.98.013411](https://dx.doi.org/10.1103/PhysRevA.98.013411) + + ## Ammosov-Delone-Krainov (ADK) -The Ammosov-Delone-Krainov (ADK) theory is used to study the adiabatic tunneling in the strong-field ionization, and is, in a sense, the adiabatic limit of the SFA. +The Ammosov-Delone-Krainov (ADK) theory [^Ammosov_1986] [^Delone_1998] is used to study the adiabatic tunneling in the strong-field ionization, and is, in a sense, the adiabatic limit of the SFA. In the adiabatic limit, the laser field can be treated as static, thus we have ``\bm{F}'(t)=\bm{0}`` (higher order derivatives of ``\bm{F}(t)`` remains zero as well). Substuting it into the expressions of SFA-AE yields the ADK rate @@ -152,10 +159,15 @@ and the tunneling exit position \bm{r}_0 = \mathrm{Im} \int_{0}^{t_{\mathrm{i}}} \bm{A}(t_{\mathrm{r}}+\mathrm{i}\tau) \mathrm{d}\tau = \frac{\bm{F}}{2} \frac{k_\perp^2+2I_{\mathrm{p}}}{F^2}. ``` +[^Ammosov_1986]: M. V. Ammosov *et al.*, Tunnel Ionization of Complex Atoms and of Atomic Ions in an Alternating Electromagnetic Field. *Sov. Phys. JETP* **64**, 1191 (1986). +[^Delone_1998]: N. B. Delone *et al.*, Tunneling and Barrier-Suppression Ionization of Atoms and Ions in a Laser Radiation Field. *Phys.-Usp.* **41**, 469–485. DOI: [10.1070/PU1998v041n05ABEH000393](https://dx.doi.org/10.1070/PU1998v041n05ABEH000393) + + + ## Molecular ADK (MO-ADK) -The molecular ADK (MO-ADK) theory generalizes the original ADK theory by extending the application scope from atomic to simple linear molecules. +The molecular ADK (MO-ADK) theory generalizes the original ADK theory by extending the application scope from atomic to simple linear molecules [^Tong_2002]. In the MO-ADK theory, the wavefunction of a linear molecule's ionizing orbital behaves asymptotically as ```math @@ -191,12 +203,13 @@ As for the ionization probability, we include the influence of the initial kinet \mathrm{d}W/\mathrm{d}\bm{k}_\perp \mathrm{d}t = \sum_{m'} \frac{|B_{m'}(\beta,\gamma)|^2}{2^{|m'|}|m'|!} \kappa^{-|m'|} \left(\frac{2\kappa^2}{F}\right)^{2Z/\kappa-|m'|-1} \mathrm{e}^{-2\kappa'^3(k_\perp)/3F}. ``` -[[[Question: The normalization coefficient?]]] +[^Tong_2002]: X. M. Tong *et al.*, Theory of Molecular Tunneling Ionization. *Phys. Rev. A* **66**, 033402 (2002). DOI: [10.1103/PhysRevA.66.033402](https://dx.doi.org/10.1103/PhysRevA.66.033402) + ## Weak-Field Asymptotic Theory (WFAT) -The weak-field asymptotic theory (WFAT) generalizes the tunneling ionization from isotropic atomic potentials to arbitrary molecular potentials. Compared with the MO-ADK theory, the WFAT accounts for the influence of the molecules' permanent dipole moment, and is applicable for complex molecules other than simple linear molecules. +The weak-field asymptotic theory (WFAT) generalizes the tunneling ionization from isotropic atomic potentials to arbitrary molecular potentials [^Tolstikhin_2011]. Compared with the MO-ADK theory, the WFAT accounts for the influence of the molecules' permanent dipole moment, and is applicable for complex molecules other than simple linear molecules. The formulation of the WFAT is based on the expansion in the parabolic coordinates. The total ionization rate ``\Gamma(\beta,\gamma) = \mathrm{d}W/\mathrm{d}t``, is split into different parabolic channels: @@ -212,7 +225,7 @@ The field factor is expressed as ```math W_\nu(F) = \frac{\kappa}{2} \left(\frac{4\kappa^2}{F}\right)^{2Z/\kappa-2n_\xi-|m|-1} \mathrm{e}^{-2\kappa^3/3F}. ``` -The structure factor, in the integral representation of the WFAT, is given as an integral: +The structure factor, in the integral representation of the WFAT [^Dnestryan_2018], is given as an integral: ```math G_\nu (\beta,\gamma) = \mathrm{e}^{-\kappa\mu_z} \int \Omega_\nu^* \left(\hat{\bm{R}}^{-1} \bm{r}\right) \hat{V}_{\mathrm{c}}(\bm{r}) \psi_0(\bm{r}) \mathrm{d} \bm{r}, ``` @@ -260,4 +273,6 @@ The initial position ``\bm{r}_0`` is the same as that in the MO-ADK theory, and \mathrm{d}W/\mathrm{d}\bm{k}_\perp \mathrm{d}t = \sum_\nu |G_\nu(\beta,\gamma)|^2 \cdot \frac{\kappa}{2} \left(\frac{4\kappa^2}{F}\right)^{2Z/\kappa-2n_\xi-|m|-1} \mathrm{e}^{-2\kappa'^3(k_\perp)/3F}. ``` -[[[Question: The normalization coefficient?]]] +[^Tolstikhin_2011]: O. I. Tolstikhin *et al.*, Theory of Tunneling Ionization of Molecules: Weak-Field Asymptotics Including Dipole Effects. *Phys. Rev. A* **84**, 053423 (2011). DOI: [10.1103/PhysRevA.84.053423](https://dx.doi.org/10.1103/PhysRevA.84.053423) +[^Dnestryan_2018]: A. I. Dnestryan *et al.*, Structure Factors for Tunneling Ionization Rates of Molecules: General Grid-Based Methodology and Convergence Studies. *J. Chem. Phys.* **149**, 164107. DOI: [10.1063/1.5046902](https://dx.doi.org/10.1063/1.5046902) + diff --git a/docs/src/theory2_trajectory_simulation_phase_methods.md b/docs/src/theory2_trajectory_simulation_phase_methods.md index 896f4e6..bf3fac4 100644 --- a/docs/src/theory2_trajectory_simulation_phase_methods.md +++ b/docs/src/theory2_trajectory_simulation_phase_methods.md @@ -24,7 +24,7 @@ The tunneled electrons, each having different tunneling time, initial positions where ``V(\bm{r})`` denotes the potential of the parent ion. After the laser ends, the electron interacts only with the residual parent ion. -At a distance from the parent ion, the electron interacts with the potential's Coulomb tail, and its Runge-Lenz vector ``\bm{a} = \bm{p}\times\bm{L} - Z\bm{r}/r`` can be viewed as approximately conserved. Taking advantage of this conserved quantity, combining with the conservation of angular momentum and energy, we obtain the expression of the final momentum: +At a distance from the parent ion, the electron interacts with the potential's Coulomb tail, and its Runge-Lenz vector ``\bm{a} = \bm{p}\times\bm{L} - Z\bm{r}/r`` can be viewed as approximately conserved. Taking advantage of this conserved quantity, combining with the conservation of angular momentum and energy, we obtain the expression of the final momentum [^ShvetsovShilovski_2012]: ```math \begin{aligned} \bm{p}_\infty &= p_\infty \frac{p_\infty(\bm{L}\times\bm{a})-\bm{a}}{1+p_\infty^2 L^2}, \\ @@ -39,10 +39,12 @@ For electrons with negative energy, we assume that they finally become rydberg s Finally, electrons with similar final momenta (i.e., in the same small box of the final momentum grid) would be collected by summing up the probabilities they carry: ``W_{\bm{p}} = \sum_i{W_i}``, and the final momentum spectrum is given by ``W_{\bm{p}}``. +[^ShvetsovShilovski_2012]: N. I. Shvetsov-Shilovski *et al.*, Ionization in elliptically polarized pulses: Multielectron polarization effects and asymmetry of photoelectron momentum distributions, *Phys. Rev. A* **85**, 023428 (2012). DOI: [10.1103/PhysRevA.85.023428](https://dx.doi.org/10.1103/PhysRevA.85.023428) + ## Quantum Trajectory Monte Carlo (QTMC) -Compared with the CTMC, the QTMC scheme endows each electron trajectory with a quantum phase ``\Phi`` based on the Feynman path-integral approach. +Compared with the CTMC, the QTMC scheme endows each electron trajectory with a quantum phase ``\Phi`` based on the Feynman path-integral approach [^Li_2014]. The phase gets acculmulated during the electron's excursion and is expressed as ```math \Phi = - \int_{t_0}^\infty \left[ \frac{p^2}{2} + V(\bm{r}) + I_{\mathrm{p}} \right] \mathrm{d}t. @@ -61,9 +63,12 @@ Since electrons which arrived at the same final momentum share the same energy a is same for electrons with the same final momentum. Therefore, in numerical implementation, the upper limit of the phase integral can be simply set as the end of the laser, i.e., the ``t_{\mathrm{f}}``. +[^Li_2014]: M. Li *et al.*, Classical-quantum correspondence for above-threshold ionization, *Phys. Rev. Lett.* **112**, 113002 (2014). DOI: [10.1103/PhysRevLett.112.113002](https://dx.doi.org/10.1103/PhysRevLett.112.113002) + + ## Semiclassical Two-Step (SCTS) Model -The SCTS model improves the quantum phase in the QTMC scheme, giving +The SCTS model [^ShvetsovShilovski_2016] improves the quantum phase in the QTMC scheme, giving ```math \Phi = - \bm{k}_0\cdot\bm{r}_0 - \int_{t_0}^\infty \left[ \frac{p^2}{2} + V(\bm{r}) - \bm{r}\cdot\bm{\nabla}V(\bm{r}) + I_{\mathrm{p}} \right] \mathrm{d}t. ``` @@ -86,3 +91,5 @@ In this way we obtain the expression of the SCTS phase that is suitable for nume ```math \Phi = - \bm{k}_0\cdot\bm{r}_0 + I_{\mathrm{p}}t_0 - \int_{t_0}^{t_{\mathrm{f}}} \left[ \frac{p^2}{2} + V(\bm{r}) - \bm{r}\cdot\bm{\nabla}V(\bm{r}) \right] \mathrm{d}t + \Phi_{\mathrm{f}}^{\mathrm{C}}(t_{\mathrm{f}}). ``` + +[^ShvetsovShilovski_2016]: N. I. Shvetsov-Shilovski *et al.*, Semiclassical two-step model for strong-field ionization, *Phys. Rev. A* **94**, 013415 (2016). DOI: [10.1103/PhysRevA.94.013415](https://dx.doi.org/10.1103/PhysRevA.94.013415) From faf51102bac21abb4444749082cbca5f72a1c708 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Tue, 20 Jun 2023 15:28:10 +0800 Subject: [PATCH 13/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/make.jl | 15 +++++--- docs/src/manual1_targets.md | 61 +++++++++++++++++++++++++++++++++ docs/src/program1_targets.md | 12 ------- src/Targets/HydrogenLikeAtom.jl | 15 +++++++- src/Targets/SAEAtom.jl | 15 +++++++- 5 files changed, 99 insertions(+), 19 deletions(-) create mode 100644 docs/src/manual1_targets.md delete mode 100644 docs/src/program1_targets.md diff --git a/docs/make.jl b/docs/make.jl index 08e8faf..2c9b5f2 100644 --- a/docs/make.jl +++ b/docs/make.jl @@ -3,9 +3,14 @@ using Documenter, SemiclassicalSFI makedocs( sitename="SemiclassicalSFI.jl", pages = [ - "Home" => "index.md", - "Theory: Initial Conditions" => "theory1_initial_conditions.md", - "Theory: Trajectory Simulation and Phase Methods" => "theory2_trajectory_simulation_phase_methods.md", - "Targets" => "program1_targets.md" - ] + "Home" => "index.md", + "Theory" => [ + "Initial Conditions" => "theory1_initial_conditions.md", + "Trajectory Simulation and Phase Methods" => "theory2_trajectory_simulation_phase_methods.md" + ], + "Manual" => [ + "Targets" => "manual1_targets.md" + ] + ], + doctest = false ) \ No newline at end of file diff --git a/docs/src/manual1_targets.md b/docs/src/manual1_targets.md new file mode 100644 index 0000000..9e0ad4d --- /dev/null +++ b/docs/src/manual1_targets.md @@ -0,0 +1,61 @@ +# Targets + +*This section provides information of available targets (atoms/molecules) in the library.* + +A target interacts with the laser field and release the electron through multi-photon or tunneling processes. +Here we list available targets implemented in the library. + +## Hydrogen-Like Atom + +A hydrogen-like atom has a potential of the form +```math +V(r) = -\frac{Z}{\sqrt{r^2+a}}, +``` +where ``Z`` is the nuclear charge number; +``a`` denotes the soft-core parameter, which is applied to avoid singularity of the potential and can be adjusted to fit the actual ionization potential of the atom (obtained by TDSE). + +The hydrogen-like atom is implemented in the library as [`Targets.HydrogenLikeAtom`](@ref). +```@docs +Targets.HydrogenLikeAtom +``` + + +## Single-Active-Electron (SAE) Atom + +The single-active-electron (SAE) atom is an implementation of the empirical atomic SAE model potential proposed by Tong *et al.* [^Tong_2005] +The model potential of the SAE atom has the form +```math +V(r) = -\frac{Z + a_1 \mathrm{e}^{-b_1 r} + a_2 r \mathrm{e}^{-b_2 r} + a_3 \mathrm{e}^{-b_3 r}}{r}, +``` +where the ``a_i`` and ``b_i`` are tunable model potential parameters [^note]. + +The SAE atom is implemented in the library as [`Targets.SAEAtom`](@ref). +```@docs +Targets.SAEAtom +``` + +[^Tong_2005]: X. M. Tong *et al.*, Empirical Formula for Static Field Ionization Rates of Atoms and Molecules by Lasers in the Barrier-Suppression Regime. *J. Phys. B: At. Mol. Opt. Phys.* **38**, 2593–2600. DOI: [10.1088/0953-4075/38/15/001](https://dx.doi.org/10.1088/0953-4075/38/15/001) +[^note]: The symbols of the parameters are different from that in the original article. ``a_1, b_1, a_2, b_2, a_3, b_3`` correspond to ``a_1, a_2, a_3, a_4, a_5, a_6`` in the original article respectively. + + +## Preset Atom Library + +The library provides some preset commonly-used atoms or atomic ions for convenience. + +- `HydrogenLikeAtom`: H, He⁺, Li²⁺ + +- `SAEAtom`: He, Ne, Ne⁺, Ne²⁺, Ar, Ar⁺, Ar²⁺, V, Ni, Kr, Kr⁺, Rb, Nb, Pd, Xe, Xe⁺, Ta + +These atoms/ions can be obtained by invoking `Targets.**Atom()` (for neutral atoms) or `Targets.**#pAtom()` (for positive atomic ions), where `**` denotes the symbol of the nucleus and `#` denotes the positive charge the ion carries. + +Example: + +```jldoctest +julia> t1 = Targets.HAtom() +[HydrogenLikeAtom] Atom H, Ip=0.5, Z=1.0, SoftCore=1.0 + +julia> t2 = Targets.Xe1pAtom() +[SAEAtom] Atom Xe⁺, Ip=0.7708, Z=2.0 +``` + +## Molecule diff --git a/docs/src/program1_targets.md b/docs/src/program1_targets.md deleted file mode 100644 index 9d618cd..0000000 --- a/docs/src/program1_targets.md +++ /dev/null @@ -1,12 +0,0 @@ -# Targets - -*This section provides information of available targets (atoms/molecules) in the library.* - -A target interacts with the laser field and release the electron through multi-photon or tunneling processes. -Here we list available targets implemented in the library. - -## Hydrogen-Like Atom - -## Single-Active-Electron (SAE) Atom - -## Molecule \ No newline at end of file diff --git a/src/Targets/HydrogenLikeAtom.jl b/src/Targets/HydrogenLikeAtom.jl index 244ac7f..e76896a 100644 --- a/src/Targets/HydrogenLikeAtom.jl +++ b/src/Targets/HydrogenLikeAtom.jl @@ -1,6 +1,19 @@ using StaticArrays -"Represents a Hydrogen-like atom." +""" +Represents a hydrogen-like atom. + +An instance of `HydrogenLikeAtom` can be initialized via the constructor method: +```julia +HydrogenLikeAtom(Ip, Z, soft_core=1.0, name="[NA]") +``` + +Example: +```jldoctest +julia> t = Targets.HydrogenLikeAtom(Ip=0.5, Z=1.0, soft_core=1.0, name="H") +[HydrogenLikeAtom] Atom H, Ip=0.5, Z=1.0, SoftCore=1.0 +``` +""" struct HydrogenLikeAtom <: SAEAtomBase "Ionization potential of the atom." Ip; diff --git a/src/Targets/SAEAtom.jl b/src/Targets/SAEAtom.jl index b3c4ea4..c62809a 100644 --- a/src/Targets/SAEAtom.jl +++ b/src/Targets/SAEAtom.jl @@ -1,6 +1,19 @@ using StaticArrays -"Represents an atom under single-active-electron (SAE) approximation." +""" +Represents an atom under single-active-electron (SAE) approximation. + +An instance of `SAEAtom` can be initialized via the constructor method: +```julia +SAEAtom(Ip, Z, a1=0.0, b1=0.0, a2=0.0, b2=0.0, a3=0.0, b3=0.0, name="[NA]") +``` + +Example: +```jldoctest +julia> t = Targets.SAEAtom(Ip=0.9035698802, Z=1.0, a1=1.230723, b1=0.6620055, a2=-1.325040, b2=1.236224, a3=-0.2307230, b3=0.4804286, name="He") +[SAEAtom] Atom He, Ip=0.9035698802, Z=1.0 +``` +""" struct SAEAtom <: SAEAtomBase # should implement TargetPotential, TargetForce, TrajectoryFunction, ADKRateExp. "Ionization potential of the atom." From 8ea7b6865a7596beffed1c8f05ac9cf4cb82e6e9 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Thu, 22 Jun 2023 13:10:01 +0800 Subject: [PATCH 14/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/src/manual1_targets.md | 18 ++++++++++++-- src/Targets/HydrogenLikeAtom.jl | 2 +- src/Targets/Molecule.jl | 43 +++++++++++++++++++++++++++++++-- src/Targets/SAEAtom.jl | 2 +- 4 files changed, 59 insertions(+), 6 deletions(-) diff --git a/docs/src/manual1_targets.md b/docs/src/manual1_targets.md index 9e0ad4d..53945f6 100644 --- a/docs/src/manual1_targets.md +++ b/docs/src/manual1_targets.md @@ -22,7 +22,7 @@ Targets.HydrogenLikeAtom ## Single-Active-Electron (SAE) Atom -The single-active-electron (SAE) atom is an implementation of the empirical atomic SAE model potential proposed by Tong *et al.* [^Tong_2005] +The single-active-electron (SAE) atom is an implementation of the empirical atomic SAE model potential proposed by Tong *et al.* [^Tong_2005] The model potential of the SAE atom has the form ```math V(r) = -\frac{Z + a_1 \mathrm{e}^{-b_1 r} + a_2 r \mathrm{e}^{-b_2 r} + a_3 \mathrm{e}^{-b_3 r}}{r}, @@ -53,9 +53,23 @@ Example: ```jldoctest julia> t1 = Targets.HAtom() [HydrogenLikeAtom] Atom H, Ip=0.5, Z=1.0, SoftCore=1.0 - +``` +```jldoctest julia> t2 = Targets.Xe1pAtom() [SAEAtom] Atom Xe⁺, Ip=0.7708, Z=2.0 ``` + ## Molecule + +The `Molecule` object represents a generic molecule, which is implemented in the library as [`Targets.Molecule`](@ref). +The structure of `Molecule` is much more complex than that of atoms because the MO-ADK and WFAT features for molecular strong-field ionization require a number of coefficients, which are saved to files for convenience. + +### Initialization, saving and loading + +The `Molecule` object can be initialized either by providing necessary information of the molecule (mainly atoms, coordinates of the atoms and the charge of the molecule) or from external data (stored in the HDF5 format), cf. the documentation of [`Targets.Molecule`](@ref): + +```@docs +Targets.Molecule +``` + diff --git a/src/Targets/HydrogenLikeAtom.jl b/src/Targets/HydrogenLikeAtom.jl index e76896a..d977153 100644 --- a/src/Targets/HydrogenLikeAtom.jl +++ b/src/Targets/HydrogenLikeAtom.jl @@ -8,7 +8,7 @@ An instance of `HydrogenLikeAtom` can be initialized via the constructor method: HydrogenLikeAtom(Ip, Z, soft_core=1.0, name="[NA]") ``` -Example: +## Example: ```jldoctest julia> t = Targets.HydrogenLikeAtom(Ip=0.5, Z=1.0, soft_core=1.0, name="H") [HydrogenLikeAtom] Atom H, Ip=0.5, Z=1.0, SoftCore=1.0 diff --git a/src/Targets/Molecule.jl b/src/Targets/Molecule.jl index 06d0b3c..fe919c4 100644 --- a/src/Targets/Molecule.jl +++ b/src/Targets/Molecule.jl @@ -5,7 +5,46 @@ using Rotations using Dates using HDF5 -"Represents a molecule." +""" +Represents a generic molecule. + +# Fresh initialization + +A new instance of `Molecule` can be initialized via the constructor method: +```julia +Molecule(atoms, atom_coords, charge::Integer=0, name::String="[NA]", data_path::String="", calc_energy::Bool=false, rot_α=0.0, rot_β=0.0, rot_γ=0.0) +``` + +## Parameters: +- `atoms` : Atoms in the molecule, stored as a vector of String. +- `atom_coords` : Atoms' coordinates in the molecule (in **Angstrom**), stored as a N×3 matrix. +- `charge` : Total charge of the molecule (ion) (optional, default 0). +- `name` : Name of the molecule (optional). +- `data_path` : Path to the molecule's data (default empty). Specifying an empty string indicates no saving (but can still be saved later by calling method `MolSaveDataAs`). +- `calc_energy` : Indicates whether to calculate the energy data of the molecule upon initialization (default false). +- `rot_α`,`rot_β`,`rot_γ` : Euler angles (ZYZ convention) specifying the molecule's orientation (optional, default 0). + +## Example: +The following example creates a new instance of Hydrogen `Molecule`, and saves the data related to the `Molecule` to the specified path. +```jldoctest +julia> mol = Targets.Molecule(atoms=["H","H"], atom_coords=[0 0 -0.375; 0 0 0.375], charge=0, name="Hydrogen", data_path="./Molecule_Hydrogen.h5") +[ Info: [Molecule] Data saved for molecule Hydrogen at "./Molecule_Hydrogen.h5". +Molecule [Hydrogen] +``` + +# Initialization from existing data + +To initialize an instance of `Molecule` from existing external data, invoke +```julia +Molecule(data_path::String, rot_α=0.0, rot_β=0.0, rot_γ=0.0) +``` + +## Example: +```jldoctest +julia> mol = Targets.Molecule("./Molecule_Hydrogen.h5") +Molecule [Hydrogen] +``` +""" mutable struct Molecule <: Target "Path to the data file that stores information and data about the molecule." @@ -63,7 +102,7 @@ mutable struct Molecule <: Target Initializes a new instance of `Molecule` with given parameters. # Parameters - `atoms` : Atoms in the molecule, stored as a vector of String. - - `atom_coords` : Atoms' coordinates in the molecule, stored as a N×3 matrix. + - `atom_coords` : Atoms' coordinates in the molecule (in **Angstrom**), stored as a N×3 matrix. - `charge` : Total charge of the molecule (ion) (optional, default 0). - `name` : Name of the molecule (optional). - `data_path` : Path to the molecule's data (default empty). Specifying an empty string indicates no saving (but can still be saved later by calling method `MolSaveDataAs`). diff --git a/src/Targets/SAEAtom.jl b/src/Targets/SAEAtom.jl index c62809a..69721c5 100644 --- a/src/Targets/SAEAtom.jl +++ b/src/Targets/SAEAtom.jl @@ -8,7 +8,7 @@ An instance of `SAEAtom` can be initialized via the constructor method: SAEAtom(Ip, Z, a1=0.0, b1=0.0, a2=0.0, b2=0.0, a3=0.0, b3=0.0, name="[NA]") ``` -Example: +## Example: ```jldoctest julia> t = Targets.SAEAtom(Ip=0.9035698802, Z=1.0, a1=1.230723, b1=0.6620055, a2=-1.325040, b2=1.236224, a3=-0.2307230, b3=0.4804286, name="He") [SAEAtom] Atom He, Ip=0.9035698802, Z=1.0 From 090b9d8167cfb6ae69481176d252ab9472f06851 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Fri, 23 Jun 2023 19:08:32 +0800 Subject: [PATCH 15/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/make.jl | 3 +- docs/src/manual1_targets.md | 70 +++++++++++++++-- src/Targets/HydrogenLikeAtom.jl | 6 +- .../PySCFMolecularCalculator.jl | 70 +++++++++++++---- src/Targets/Molecule.jl | 75 +++++++++++++++++-- src/Targets/SAEAtom.jl | 6 +- src/Targets/Targets.jl | 2 +- 7 files changed, 198 insertions(+), 34 deletions(-) diff --git a/docs/make.jl b/docs/make.jl index 2c9b5f2..882aa84 100644 --- a/docs/make.jl +++ b/docs/make.jl @@ -11,6 +11,5 @@ makedocs( "Manual" => [ "Targets" => "manual1_targets.md" ] - ], - doctest = false + ] ) \ No newline at end of file diff --git a/docs/src/manual1_targets.md b/docs/src/manual1_targets.md index 53945f6..f9e07d7 100644 --- a/docs/src/manual1_targets.md +++ b/docs/src/manual1_targets.md @@ -3,7 +3,16 @@ *This section provides information of available targets (atoms/molecules) in the library.* A target interacts with the laser field and release the electron through multi-photon or tunneling processes. -Here we list available targets implemented in the library. +Here we list available targets implemented in the [`Targets`](@ref) module of the library. + +```@docs +Targets +``` + +```@contents +Pages = ["manual1_targets.md"] +Depth = 3 +``` ## Hydrogen-Like Atom @@ -50,20 +59,19 @@ These atoms/ions can be obtained by invoking `Targets.**Atom()` (for neutral ato Example: -```jldoctest -julia> t1 = Targets.HAtom() -[HydrogenLikeAtom] Atom H, Ip=0.5, Z=1.0, SoftCore=1.0 +```@setup manual_targets +using SemiclassicalSFI ``` -```jldoctest -julia> t2 = Targets.Xe1pAtom() -[SAEAtom] Atom Xe⁺, Ip=0.7708, Z=2.0 +```@repl manual_targets +t1 = Targets.HAtom() +t2 = Targets.Xe1pAtom() ``` ## Molecule The `Molecule` object represents a generic molecule, which is implemented in the library as [`Targets.Molecule`](@ref). -The structure of `Molecule` is much more complex than that of atoms because the MO-ADK and WFAT features for molecular strong-field ionization require a number of coefficients, which are saved to files for convenience. +The structure of `Molecule` is much more complex than that of atoms because the [Molecular ADK (MO-ADK)](@ref) and [Weak-Field Asymptotic Theory (WFAT)](@ref) features for molecular strong-field ionization require a number of coefficients, which are saved to files for convenience. ### Initialization, saving and loading @@ -73,3 +81,49 @@ The `Molecule` object can be initialized either by providing necessary informati Targets.Molecule ``` +The molecule object, after modification, can be manually saved to a HDF5 file via [`Targets.MolSaveDataAs`](@ref). + +```@docs +Targets.MolSaveDataAs +``` + +### Molecular-SFI Data Preparation + +To use the molecular strong-field ionization theories such as the MO-ADK and WFAT to provide the intitial conditions of the electrons, the structure coefficients of the `Molecule` have to be calculated beforehand and stored in the object. +Cf. the documentation of [`Targets.MolCalcMOADKCoeff!`](@ref) and [`Targets.MolCalcWFATData!`](@ref). + +Evaluation of the structure coefficients depends on the external quantum chemistry packages. +The [`Targets.MolecularCalculators`](@ref) module undertakes the task of communication with the external quantum packages. +Currently only the [`Targets.MolecularCalculators.PySCFMolecularCalculator`](@ref) is implemented. + +!!! note "Customized calculation parameters" + When invoking `MolCalcMOADKCoeff!` and `MolCalcWFATData!` to perform calculation of structure coefficients, customized calculation parameters can be passed to the `kwargs` of these methods. + These parameters would be passed to the constructor method of the `MolecularCalculator` (e.g., the `basis` parameter of the [`Targets.MolecularCalculators.PySCFMolecularCalculator`](@ref)), as well as the [`Targets.MolecularCalculators.calcStructFactorData`](@ref), [`Targets.MolecularCalculators.calcMOADKCoeff`](@ref) methods. + Refer to their documentation below for more information. + +```@docs +Targets.MolCalcMOADKCoeff! +Targets.MolCalcWFATData! +``` + +```@docs +Targets.MolecularCalculators +Targets.MolecularCalculators.PySCFMolecularCalculator +``` + +```@docs +Targets.MolecularCalculators.calcStructFactorData +Targets.MolecularCalculators.calcMOADKCoeff +``` + +### Molecule's Orientation + +The molecule's orientation is described by a set of Euler angles (``z-y'-z''`` convention), which defines a rotational transformation from the molecular frame (MF) to the lab frame (LF). +This property of `Molecule` is NOT included in the saved file and thus needs to be specified each time upon initialization of the `Molecule` object from external files. + +The orientation of the molecule can be obtained and set via the [`Targets.MolRotation`](@ref) and [`Targets.SetMolRotation`](@ref) methods. + +```@docs +Targets.MolRotation +Targets.SetMolRotation +``` diff --git a/src/Targets/HydrogenLikeAtom.jl b/src/Targets/HydrogenLikeAtom.jl index d977153..4874a1d 100644 --- a/src/Targets/HydrogenLikeAtom.jl +++ b/src/Targets/HydrogenLikeAtom.jl @@ -1,6 +1,10 @@ using StaticArrays """ +``` +struct HydrogenLikeAtom <: SAEAtomBase +``` + Represents a hydrogen-like atom. An instance of `HydrogenLikeAtom` can be initialized via the constructor method: @@ -8,7 +12,7 @@ An instance of `HydrogenLikeAtom` can be initialized via the constructor method: HydrogenLikeAtom(Ip, Z, soft_core=1.0, name="[NA]") ``` -## Example: +# Example: ```jldoctest julia> t = Targets.HydrogenLikeAtom(Ip=0.5, Z=1.0, soft_core=1.0, name="H") [HydrogenLikeAtom] Atom H, Ip=0.5, Z=1.0, SoftCore=1.0 diff --git a/src/Targets/MolecularCalculators/PySCFMolecularCalculator.jl b/src/Targets/MolecularCalculators/PySCFMolecularCalculator.jl index e2c9161..16e5f49 100644 --- a/src/Targets/MolecularCalculators/PySCFMolecularCalculator.jl +++ b/src/Targets/MolecularCalculators/PySCFMolecularCalculator.jl @@ -10,7 +10,22 @@ using HDF5 using Dates using ProgressMeter -"An interface of molecular calculation using PySCF." +""" +``` +struct PySCFMolecularCalculator <: MolecularCalculatorBase +``` +An interface of molecular calculation using PySCF. + +An instance of `PySCFMolecularCalculator` can initialized via the following constructor method: + +``` +PySCFMolecularCalculator(; mol, basis::String="pc-1", kwargs...) +``` + +# Parameters +- `mol::Molecule` : The `Molecule` to be calculated. +- `basis::String` : Basis set used for calculation (default `pc-1`). +""" mutable struct PySCFMolecularCalculator <: MolecularCalculatorBase "The molecule to be calculated." # mol::Molecule; # linter reported error when specifying type Molecule. @@ -99,7 +114,21 @@ function DipoleMomentum(mc::PySCFMolecularCalculator) end """ -Calculates the DATA used in structure factor calculation in WFAT of the given molecule. +``` +calcStructFactorData(; + mc::PySCFMolecularCalculator, + orbitIdx_relHOMO::Int = 0, + grid_rNum::Int = 200, + grid_rMax::Real = 10., + grid_θNum::Int = 60, + grid_ϕNum::Int = 60, + sf_nξMax ::Int = 5, + sf_mMax ::Int = 5, + sf_lMax ::Int = 10, + kwargs...) +``` + +Calculates the data used in structure factor calculation in WFAT of the given molecule. # Returns `(μ, IntData)` : Orbital dipole momentum and the IntData which stores the integrals. @@ -109,11 +138,11 @@ Calculates the DATA used in structure factor calculation in WFAT of the given mo - `orbitIdx_relHOMO`: Index of selected orbit relative to the HOMO (e.g., 0 indicates HOMO and -1 indicates HOMO-1) (default 0). - `grid_rNum` : The number of radial grid (default 200). - `grid_rMax` : The maximum radius of the radial grid (default 10.0). -- `grid_θNum` : The number of angular grid in the θ direction (default 60). -- `grid_ϕNum` : The number of angular grid in the ϕ direction (default 60). -- `sf_nξMax` : The maximum number of nξ used in calculation (default 3). -- `sf_mMax` : The maximum number of |m| used in calculation (default 3). -- `sf_lMax` : The maximum angular quantum number l used in calculation (default 6). +- `grid_θNum` : The number of angular grid in the ``θ`` direction (default 60). +- `grid_ϕNum` : The number of angular grid in the ``ϕ`` direction (default 60). +- `sf_nξMax` : The maximum number of ``n_ξ`` used in calculation (default 3). +- `sf_mMax` : The maximum number of ``|m|`` used in calculation (default 3). +- `sf_lMax` : The maximum angular quantum number ``l`` used in calculation (default 6). """ function calcStructFactorData(; mc::PySCFMolecularCalculator, orbitIdx_relHOMO::Int = 0, @@ -121,9 +150,9 @@ function calcStructFactorData(; mc::PySCFMolecularCalculator, grid_rMax::Real = 10., grid_θNum::Int = 60, grid_ϕNum::Int = 60, - sf_nξMax ::Int = 5, - sf_mMax ::Int = 5, - sf_lMax ::Int = 10, + sf_nξMax ::Int = 5, + sf_mMax ::Int = 5, + sf_lMax ::Int = 10, kwargs...) # == PROCEDURE == # 0. Obtain the coefficients (finished in the initialization). @@ -458,6 +487,19 @@ function calcStructFactorData(; mc::PySCFMolecularCalculator, end """ +``` +calcMOADKCoeff(; + mc::PySCFMolecularCalculator, + orbitIdx_relHOMO::Int = 0, + grid_rNum::Int = 200, + grid_rReg::Tuple{<:Real,<:Real} = (3,8), + grid_θNum::Int = 60, + grid_ϕNum::Int = 60, + l_max::Int = 6, + m_max::Int = 3, + kwargs...) +``` + Calculates the MOADK coefficients of the given molecule. # Parameters @@ -465,10 +507,10 @@ Calculates the MOADK coefficients of the given molecule. - `orbitIdx_relHOMO`: Index of selected orbit relative to the HOMO (e.g., 0 indicates HOMO and -1 indicates HOMO-1) (default 0). - `grid_rNum` : The number of radial grid (default 200). - `grid_rReg` : The region of radial distance to fit the wavefunction to obtain the coefficients (default (3,8)). -- `grid_θNum` : The number of angular grid in the θ direction (default 60). -- `grid_ϕNum` : The number of angular grid in the ϕ direction (default 60). -- `l_max` : The maximum number of l calculated (default 6). -- `m_max` : The maximum number of m calculated (default 3). +- `grid_θNum` : The number of angular grid in the ``θ`` direction (default 60). +- `grid_ϕNum` : The number of angular grid in the ``ϕ`` direction (default 60). +- `l_max` : The maximum number of ``l`` calculated (default 6). +- `m_max` : The maximum number of ``m`` calculated (default 3). """ function calcMOADKCoeff(; mc::PySCFMolecularCalculator, diff --git a/src/Targets/Molecule.jl b/src/Targets/Molecule.jl index fe919c4..dc09bfa 100644 --- a/src/Targets/Molecule.jl +++ b/src/Targets/Molecule.jl @@ -6,6 +6,10 @@ using Dates using HDF5 """ +``` +struct Molecule <: Target +``` + Represents a generic molecule. # Fresh initialization @@ -394,12 +398,28 @@ function MolMOADKCoeff_lMax(mol::Molecule, orbitIdx_relHOMO::Integer) return size(MolMOADKCoeffs(mol, orbitIdx_relHOMO), 1) - 1 end -"Gets the Euler angles (ZYZ convention) specifying the molecule's orientation in format (α,β,γ)." +""" +``` +MolRotation(mol::Molecule) +``` +Gets the Euler angles (ZYZ convention) specifying the molecule's orientation in format (α,β,γ). +""" MolRotation(mol::Molecule) = (mol.rot_α,mol.rot_β,mol.rot_γ) -"Sets the Euler angles (ZYZ convention) specifying the molecule's orientation in format (α,β,γ)." +""" +``` +SetMolRotation(mol::Molecule, α,β,γ) +``` +Sets the Euler angles (ZYZ convention) specifying the molecule's orientation in format (α,β,γ). +""" function SetMolRotation(mol::Molecule, α,β,γ) mol.rot_α = α; mol.rot_β = β; mol.rot_γ = γ; end +""" +``` +SetMolRotation(mol::Molecule, (α,β,γ)) +``` +Sets the Euler angles (ZYZ convention) specifying the molecule's orientation in format (α,β,γ). +""" function SetMolRotation(mol::Molecule, (α,β,γ)) SetMolRotation(mol, α,β,γ) end @@ -460,10 +480,31 @@ function _MolSaveEnergyData(mol::Molecule) end """ -Calculates the WFAT data of the molecule and saves the data. -- `MCType` : Type of `MolecularCalculator` if it is not initialized. `PySCFMolecularCalculator` if `MC` is not specified. +``` +MolCalcWFATData!( mol::Molecule, + orbitIdx_relHOMO::Integer = 0, + MCType::Type = PySCFMolecularCalculator; + kwargs...) +``` +Calculates the WFAT data of the `Molecule` and saves the data. +- `MCType` : Type of `MolecularCalculator` if the one for this `Molecule` is not initialized before. Default is `PySCFMolecularCalculator` if the `MCType` is not specified. - `orbitIdx_relHOMO` : Index of selected orbit relative to the HOMO (e.g., 0 indicates HOMO, and -1 indicates HOMO-1) (default 0). - `kwargs...` : Keyword arguments to pass to the `MolecularCalculator` and the `calcStructFactorData` method, e.g. `basis`, `grid_rNum`, `grid_rMax`, `sf_lMax`, ⋯ + +# Example: +```jldoctest +julia> mol = Targets.Molecule(["H","H"], [0 0 -0.375; 0 0 0.375], 0, "Hydrogen") +Molecule [Hydrogen] + +julia> Targets.MolCalcWFATData!(mol, orbitIdx_relHOMO=0, basis="6-31g") +[ Info: [PySCFMolecularCalculator] Running molecular calculation... +[ Info: Finished initialization [taking 0.0466409 second(s)]. +[ Info: [PySCFMolecularCalculator] Running calculation of structure factor data... (ionizing orbital 0 relative to HOMO) +✓ Calculating the effective potential... (720000 pts) Time: 0:00:22 +Progress: 100%[●●●●●●●●●●●●●●●●●●●●●●●●●] Time: 0:00:22 (31.08 μs/it) +✓ Calculating the integrals... (7986 integrals) Time: 0:02:48 +Progress: 100%[●●●●●●●●●●●●●●●●●●●●●●●●●] Time: 0:02:48 (21.08 ms/it) +``` """ function MolCalcWFATData!(mol::Molecule, orbitIdx_relHOMO::Integer = 0, MCType::Type = PySCFMolecularCalculator; kwargs...) if isnothing(mol.mol_calc) @@ -521,10 +562,25 @@ function _MolSaveWFATData(mol::Molecule, orbitIdx_relHOMO::Integer) @info "[Molecule] WFAT data saved for molecule $(mol.name) at \"$(mol.data_path)\"." end """ -Calculates the MOADK coefficients of the molecule and saves the data. -- `MCType` : Type of `MolecularCalculator` if it is not initialized. `PySCFMolecularCalculator` if `MC` is not specified. +``` +MolCalcMOADKCoeff!( mol::Molecule, + orbitIdx_relHOMO::Integer = 0, + MCType::Type = PySCFMolecularCalculator; + kwargs...) +``` +Calculates the MOADK coefficients of the `Molecule` and saves the data. +- `MCType` : Type of `MolecularCalculator` if the one for this `Molecule` is not initialized before. Default is `PySCFMolecularCalculator` if `MCType` is not specified. - `orbitIdx_relHOMO` : Index of selected orbit relative to the HOMO (e.g., 0 indicates HOMO, and -1 indicates HOMO-1) (default 0). - `kwargs...` : Keyword arguments to pass to the `MolecularCalculator`, e.g. `grid_rNum`, `l_max`. + +## Example: +```jldoctest +julia> mol = Molecule(["H","H"], [0 0 -0.375; 0 0 0.375], 0, "Hydrogen") +Molecule [Hydrogen] + +julia> MolCalcMOADKCoeff!(mol, basis="6-31g") +[ Info: [PySCFMolecularCalculator] Running calculation of MOADK coefficients... (ionizing orbital 0 relative to HOMO) +``` """ function MolCalcMOADKCoeff!(mol::Molecule, orbitIdx_relHOMO::Integer = 0, MCType::Type = PySCFMolecularCalculator; kwargs...) if isnothing(mol.mol_calc) @@ -585,7 +641,12 @@ function _MolSaveMOADKCoeff(mol::Molecule, orbitIdx_relHOMO::Integer) @info "[Molecule] MOADK coefficients of orbital index $(orbitIdx_relHOMO) saved for molecule $(mol.name) at \"$(mol.data_path)\"." end -"Saves the data of the `Molecule` to the `data_path` (will change the `Molecule`'s inner field `data_path`)." +""" +``` +MolSaveDataAs(mol::Molecule, data_path::String) +``` +Saves the data of the `Molecule` to the `data_path` (will change the `Molecule`'s inner field `data_path`). +""" function MolSaveDataAs(mol::Molecule, data_path::String) function defaultFileName() Y,M,D = yearmonthday(now()) diff --git a/src/Targets/SAEAtom.jl b/src/Targets/SAEAtom.jl index 69721c5..857628a 100644 --- a/src/Targets/SAEAtom.jl +++ b/src/Targets/SAEAtom.jl @@ -1,6 +1,10 @@ using StaticArrays """ +``` +struct SAEAtom <: SAEAtomBase +``` + Represents an atom under single-active-electron (SAE) approximation. An instance of `SAEAtom` can be initialized via the constructor method: @@ -8,7 +12,7 @@ An instance of `SAEAtom` can be initialized via the constructor method: SAEAtom(Ip, Z, a1=0.0, b1=0.0, a2=0.0, b2=0.0, a3=0.0, b3=0.0, name="[NA]") ``` -## Example: +# Example: ```jldoctest julia> t = Targets.SAEAtom(Ip=0.9035698802, Z=1.0, a1=1.230723, b1=0.6620055, a2=-1.325040, b2=1.236224, a3=-0.2307230, b3=0.4804286, name="He") [SAEAtom] Atom He, Ip=0.9035698802, Z=1.0 diff --git a/src/Targets/Targets.jl b/src/Targets/Targets.jl index c507305..8b01770 100644 --- a/src/Targets/Targets.jl +++ b/src/Targets/Targets.jl @@ -1,7 +1,7 @@ """ -The Targets module provides information about the targeting atoms or molecules. +The `Targets` module provides information about the targeting atoms or molecules. """ module Targets From f565e7d9b8d56ad2d518ca3bfff40321ee5cf3a5 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Sun, 25 Jun 2023 22:03:13 +0800 Subject: [PATCH 16/43] STYLE(param_name); fix(lasers/init/param) [cherry-picked from 0e23ec4e] **!!!WRANING: API CHANGE!!!** Confirmed the param name style: internal->UnderscoreCase, public->CamelCase. Modified the param in the `Lasers` module to fit the style. Fixed bugs in the `*Lasers`' init methods and added corresponding tests. --- src/Lasers/Cos2Laser.jl | 60 +++++++++++---------- src/Lasers/Cos4Laser.jl | 60 +++++++++++---------- src/Lasers/GaussianLaser.jl | 78 ++++++++++++++------------- src/Lasers/TrapezoidalLaser.jl | 60 ++++++++++----------- test/Lasers_test.jl | 40 +++++++++----- test/PySCFMolecularCalculator_test.jl | 2 +- 6 files changed, 162 insertions(+), 138 deletions(-) diff --git a/src/Lasers/Cos2Laser.jl b/src/Lasers/Cos2Laser.jl index d9e61e1..03e610c 100644 --- a/src/Lasers/Cos2Laser.jl +++ b/src/Lasers/Cos2Laser.jl @@ -18,53 +18,55 @@ struct Cos2Laser <: MonochromaticLaser """ Constructs a new monochromatic elliptically polarized laser field with Cos2-shape envelope. # Parameters - - `peakInt` : Peak intensity of the laser field (in W/cm²). - - `WaveLen` : Wavelength of the laser field (in nm). - - `cycNum` : Number of cycles of the laser field. + - `peak_int` : Peak intensity of the laser field (in W/cm²). + - `wave_len` : Wavelength of the laser field (in nm). + - `cyc_num` : Number of cycles of the laser field. - `ellip` : Ellipticity of the laser field [-1≤e≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. - `azi` : Azimuth angle of the laser's polarization's principle axis relative to x axis (in radians) (optional, default 0). - `cep` : Carrier-Envelope-Phase of the laser field (optional, default 0). - `t_shift` : Time shift of the laser (in a.u.) relative to the peak (optional, default 0). """ - function Cos2Laser(peakInt, waveLen, cycNum, ellip, azi=0., cep=0., t_shift=0.) - @assert peakInt>0 "[Cos2Laser] Peak intensity must be positive." - @assert waveLen>0 "[Cos2Laser] Wavelength must be positive." - @assert cycNum>0 "[Cos2Laser] Cycle number must be positive." + function Cos2Laser(peak_int, wave_len, cyc_num, ellip, azi=0., cep=0., t_shift=0.) + @assert peak_int>0 "[Cos2Laser] Peak intensity must be positive." + @assert wave_len>0 "[Cos2Laser] Wavelength must be positive." + @assert cyc_num>0 "[Cos2Laser] Cycle number must be positive." @assert -1≤ellip≤1 "[Cos2Laser] Ellipticity must be in [-1,1]." - new(peakInt,waveLen,cycNum,ellip,azi,cep,t_shift) + new(peak_int, wave_len, cyc_num, ellip, azi, cep, t_shift) end """ Constructs a new monochromatic elliptically polarized laser field with Cos2-shape envelope. # Parameters - - `peakInt` : Peak intensity of the laser field (in W/cm²). - - `WaveLen` : Wave length of the laser field (in nm). Must specify either `waveLen` or `angFreq`. - - `angFreq` : Angular frequency of the laser field (in a.u.). Must specify either `waveLen` or `angFreq`. - - `cycNum` : Number of cycles of the laser field. Must specify either `cycNum` or `duration`. - - `duration` : Duration of the laser field (in a.u.). Must specify either `cycNum` or `duration`. - - `ellip` : Ellipticity of the laser field [-1≤e≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. + - `peak_int` : Peak intensity of the laser field (in W/cm²). + - `wave_len` : Wave length of the laser field (in nm). Must specify either `wave_len` or `ang_freq`. + - `ang_freq` : Angular frequency of the laser field (in a.u.). Must specify either `wave_len` or `ang_freq`. + - `cyc_num` : Number of cycles of the laser field. Must specify either `cyc_num` or `duration`. + - `duration` : Duration of the laser field (in a.u.). Must specify either `cyc_num` or `duration`. + - `ellip` : Ellipticity of the laser field [-1≤ε≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. - `azi` : Azimuth angle of the laser's polarization's principle axis relative to x axis (in radians) (optional, default 0). - `cep` : Carrier-Envelope-Phase of the laser field (optional, default 0). - `t_shift` : Time shift of the laser (in a.u.) relative to the peak (optional, default 0). """ - function Cos2Laser(;peakInt, - waveLen=-1, angFreq=-1, # must specify either waveLen or angFreq. - cycNum=-1, duration=-1, # must specify either cycNum or duration. + function Cos2Laser(;peak_int, + wave_len=-1, ang_freq=-1, # must specify either wave_len or ang_freq. + cyc_num=-1, duration=-1, # must specify either cyc_num or duration. ellip, azi=0., cep=0., t_shift=0.) - @assert waveLen>0 || angFreq>0 "[Cos2Laser] Must specify either waveLen or angFreq." - @assert cycNum>0 || duration>0 "[Cos2Laser] Must specify either cycNum or duration." - if waveLen>0 && angFreq>0 - @warn "[Cos2Laser] Both waveLen & angFreq are specified, will use waveLen." + @assert wave_len>0 || ang_freq>0 "[Cos2Laser] Must specify either wave_len or ang_freq." + @assert cyc_num>0 || duration>0 "[Cos2Laser] Must specify either cyc_num or duration." + if wave_len>0 && ang_freq>0 + @warn "[Cos2Laser] Both wave_len & ang_freq are specified, will use wave_len." end - if cycNum>0 && duration>0 - @warn "[Cos2Laser] Both cycNum & duration are specified, will use cycNum." + if cyc_num>0 && duration>0 + @warn "[Cos2Laser] Both cyc_num & duration are specified, will use cyc_num." end - if waveLen==-1 - waveLen = 45.563352525 / angFreq + if wave_len==-1 + wave_len = 45.563352525 / ang_freq + else + ang_freq = 45.563352525 / wave_len end - if cycNum==-1 - cycNum = duration / (2π/angFreq) + if cyc_num==-1 + cyc_num = duration / (2π/ang_freq) end - Cos2Laser(peakInt,waveLen,cycNum,ellip,azi,cep,t_shift) + Cos2Laser(peak_int, wave_len, cyc_num, ellip, azi, cep, t_shift) end end "Gets the peak intensity of the laser field (in W/cm²)." @@ -152,7 +154,7 @@ function LaserFy(l::Cos2Laser) end "Prints the information about the laser." -Base.show(io::IO, l::Cos2Laser) = println(io,"[MonochromaticLaser] Envelope cos², Wavelength=$(l.wave_len) nm, $(l.cyc_num) cycle(s), e=$(l.ellip)" +Base.show(io::IO, l::Cos2Laser) = println(io,"[MonochromaticLaser] Envelope cos², Wavelength=$(l.wave_len) nm, $(l.cyc_num) cycle(s), ε=$(l.ellip)" * (l.ellip==0 ? " [Linearly polarized]" : "") * (abs(l.ellip)==1 ? " [Circularly polarized]" : "") * ", PrincipleAxisAzimuth=$(l.azi/π*180)°" * (l.t_shift==0 ? "" : ", Peaks at t₀=$(l.t_shift) a.u.") * (l.cep==0 ? "" : ", CEP=$(l.cep)")) diff --git a/src/Lasers/Cos4Laser.jl b/src/Lasers/Cos4Laser.jl index a6f7ad4..1fed54e 100644 --- a/src/Lasers/Cos4Laser.jl +++ b/src/Lasers/Cos4Laser.jl @@ -18,53 +18,55 @@ struct Cos4Laser <: MonochromaticLaser """ Constructs a new monochromatic elliptically polarized laser field with Cos4-shape envelope. # Parameters - - `peakInt` : Peak intensity of the laser field (in W/cm²). - - `WaveLen` : Wavelength of the laser field (in nm). - - `cycNum` : Number of cycles of the laser field. + - `peak_int` : Peak intensity of the laser field (in W/cm²). + - `wave_len` : Wavelength of the laser field (in nm). + - `cyc_num` : Number of cycles of the laser field. - `ellip` : Ellipticity of the laser field [-1≤e≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. - `azi` : Azimuth angle of the laser's polarization's principle axis relative to x axis (in radians) (optional, default 0). - `cep` : Carrier-Envelope-Phase of the laser field (optional, default 0). - `t_shift` : Time shift of the laser (in a.u.) relative to the peak (optional, default 0). """ - function Cos4Laser(peakInt, waveLen, cycNum, ellip, azi=0., cep=0., t_shift=0.) - @assert peakInt>0 "[Cos4Laser] Peak intensity must be positive." - @assert waveLen>0 "[Cos4Laser] Wavelength must be positive." - @assert cycNum>0 "[Cos4Laser] Cycle number must be positive." + function Cos4Laser(peak_int, wave_len, cyc_num, ellip, azi=0., cep=0., t_shift=0.) + @assert peak_int>0 "[Cos4Laser] Peak intensity must be positive." + @assert wave_len>0 "[Cos4Laser] Wavelength must be positive." + @assert cyc_num>0 "[Cos4Laser] Cycle number must be positive." @assert -1≤ellip≤1 "[Cos4Laser] Ellipticity must be in [-1,1]." - new(peakInt,waveLen,cycNum,ellip,azi,cep,t_shift) + new(peak_int, wave_len, cyc_num, ellip, azi, cep, t_shift) end """ Constructs a new monochromatic elliptically polarized laser field with Cos4-shape envelope. # Parameters - - `peakInt` : Peak intensity of the laser field (in W/cm²). - - `WaveLen` : Wave length of the laser field (in nm). Must specify either `waveLen` or `angFreq`. - - `angFreq` : Angular frequency of the laser field (in a.u.). Must specify either `waveLen` or `angFreq`. - - `cycNum` : Number of cycles of the laser field. Must specify either `cycNum` or `duration`. - - `duration` : Duration of the laser field (in a.u.). Must specify either `cycNum` or `duration`. - - `ellip` : Ellipticity of the laser field [-1≤e≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. + - `peak_int` : Peak intensity of the laser field (in W/cm²). + - `wave_len` : Wave length of the laser field (in nm). Must specify either `wave_len` or `ang_freq`. + - `ang_freq` : Angular frequency of the laser field (in a.u.). Must specify either `wave_len` or `ang_freq`. + - `cyc_num` : Number of cycles of the laser field. Must specify either `cyc_num` or `duration`. + - `duration` : Duration of the laser field (in a.u.). Must specify either `cyc_num` or `duration`. + - `ellip` : Ellipticity of the laser field [-1≤ε≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. - `azi` : Azimuth angle of the laser's polarization's principle axis relative to x axis (in radians) (optional, default 0). - `cep` : Carrier-Envelope-Phase of the laser field (optional, default 0). - `t_shift` : Time shift of the laser (in a.u.) relative to the peak (optional, default 0). """ - function Cos4Laser(;peakInt, - waveLen=-1, angFreq=-1, # must specify either waveLen or angFreq. - cycNum=-1, duration=-1, # must specify either cycNum or duration. + function Cos4Laser(;peak_int, + wave_len=-1, ang_freq=-1, # must specify either wave_len or ang_freq. + cyc_num=-1, duration=-1, # must specify either cyc_num or duration. ellip, azi=0., cep=0., t_shift=0.) - @assert waveLen>0 || angFreq>0 "[Cos4Laser] Must specify either waveLen or angFreq." - @assert cycNum>0 || duration>0 "[Cos4Laser] Must specify either cycNum or duration." - if waveLen>0 && angFreq>0 - @warn "[Cos4Laser] Both waveLen & angFreq are specified, will use waveLen." + @assert wave_len>0 || ang_freq>0 "[Cos4Laser] Must specify either wave_len or ang_freq." + @assert cyc_num>0 || duration>0 "[Cos4Laser] Must specify either cyc_num or duration." + if wave_len>0 && ang_freq>0 + @warn "[Cos4Laser] Both wave_len & ang_freq are specified, will use wave_len." end - if cycNum>0 && duration>0 - @warn "[Cos4Laser] Both cycNum & duration are specified, will use cycNum." + if cyc_num>0 && duration>0 + @warn "[Cos4Laser] Both cyc_num & duration are specified, will use cyc_num." end - if waveLen==-1 - waveLen = 45.563352525 / angFreq + if wave_len==-1 + wave_len = 45.563352525 / ang_freq + else + ang_freq = 45.563352525 / wave_len end - if cycNum==-1 - cycNum = duration / (2π/angFreq) + if cyc_num==-1 + cyc_num = duration / (2π/ang_freq) end - Cos4Laser(peakInt,waveLen,cycNum,ellip,azi,cep,t_shift) + Cos4Laser(peak_int, wave_len, cyc_num, ellip, azi, cep, t_shift) end end "Gets the peak intensity of the laser field (in W/cm²)." @@ -152,7 +154,7 @@ function LaserFy(l::Cos4Laser) end "Prints the information about the laser." -Base.show(io::IO, l::Cos4Laser) = println(io,"[MonochromaticLaser] Envelope cos⁴, Wavelength=$(l.wave_len) nm, $(l.cyc_num) cycle(s), e=$(l.ellip)" +Base.show(io::IO, l::Cos4Laser) = println(io,"[MonochromaticLaser] Envelope cos⁴, Wavelength=$(l.wave_len) nm, $(l.cyc_num) cycle(s), ε=$(l.ellip)" * (l.ellip==0 ? " [Linearly polarized]" : "") * (abs(l.ellip)==1 ? " [Circularly polarized]" : "") * ", PrincipleAxisAzimuth=$(l.azi/π*180)°" * (l.t_shift==0 ? "" : ", Peaks at t₀=$(l.t_shift) a.u.") * (l.cep==0 ? "" : ", CEP=$(l.cep)")) diff --git a/src/Lasers/GaussianLaser.jl b/src/Lasers/GaussianLaser.jl index a3b090b..03d5349 100644 --- a/src/Lasers/GaussianLaser.jl +++ b/src/Lasers/GaussianLaser.jl @@ -17,59 +17,63 @@ struct GaussianLaser <: MonochromaticLaser t_shift; """ Constructs a new monochromatic elliptically polarized laser field with Gaussian-shape envelope. + # Parameters - - `peakInt` : Peak intensity of the laser field (in W/cm²). - - `WaveLen` : Wavelength of the laser field (in nm). - - `spreadCycNum`: Temporal width (converting to cycle numbers) of the laser field, namely σ. - - `ellip` : Ellipticity of the laser field [-1≤e≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. - - `azi` : Azimuth angle of the laser's polarization's principle axis relative to x axis (in radians) (optional, default 0). - - `cep` : Carrier-Envelope-Phase of the laser field (optional, default 0). - - `t_shift` : Time shift of the laser (in a.u.) relative to the peak (optional, default 0). + - `peak_int` : Peak intensity of the laser field (in W/cm²). + - `wave_len` : Wavelength of the laser field (in nm). + - `spread_cyc_num` : Temporal width (converting to cycle numbers) of the laser field, namely σ. + - `ellip` : Ellipticity of the laser field [-1≤e≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. + - `azi` : Azimuth angle of the laser's polarization's principle axis relative to x axis (in radians) (optional, default 0). + - `cep` : Carrier-Envelope-Phase of the laser field (optional, default 0). + - `t_shift` : Time shift of the laser (in a.u.) relative to the peak (optional, default 0). """ - function GaussianLaser(peakInt, waveLen, spreadCycNum, ellip, azi=0., cep=0., t_shift=0.) - @assert peakInt>0 "[GaussianLaser] Peak intensity must be positive." - @assert waveLen>0 "[GaussianLaser] Wavelength must be positive." - @assert spreadCycNum>0 "[GaussianLaser] Cycle number must be positive." - @assert -1≤ellip≤1 "[GaussianLaser] Ellipticity must be in [-1,1]." - new(peakInt,waveLen,spreadCycNum,ellip,azi,cep,t_shift) + function GaussianLaser(peak_int, wave_len, spread_cyc_num, ellip, azi=0., cep=0., t_shift=0.) + @assert peak_int>0 "[GaussianLaser] Peak intensity must be positive." + @assert wave_len>0 "[GaussianLaser] Wavelength must be positive." + @assert spread_cyc_num>0 "[GaussianLaser] Cycle number must be positive." + @assert -1≤ellip≤1 "[GaussianLaser] Ellipticity must be in [-1,1]." + new(peak_int, wave_len, spread_cyc_num, ellip, azi, cep, t_shift) end """ Constructs a new monochromatic elliptically polarized laser field with Gaussian-shape envelope. + # Parameters - - `peakInt` : Peak intensity of the laser field (in W/cm²). - - `WaveLen` : Wave length of the laser field (in nm). Must specify either `waveLen` or `angFreq`. - - `angFreq` : Angular frequency of the laser field (in a.u.). Must specify either `waveLen` or `angFreq`. - - `spreadCycNum` : Temporal width (converting to cycle numbers) of the laser field, namely σ. Must specify one in `spreadCycNum`, `spreadDuration` and `FWHM_duration`. - - `spreadDuration` : Temporal width of the laser field (in a.u.). Must specify one in `spreadCycNum`, `spreadDuration` and `FWHM_duration`. - - `FWHM_duration` : Temporal FWHM(Full Width at Half Maxima) of the laser field (in a.u.). Must specify one in `spreadCycNum`, `spreadDuration` and `FWHM_duration`. - - `ellip` : Ellipticity of the laser field [-1≤e≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. + - `peak_int` : Peak intensity of the laser field (in W/cm²). + - `wave_len` : Wave length of the laser field (in nm). Must specify either `wave_len` or `ang_freq`. + - `ang_freq` : Angular frequency of the laser field (in a.u.). Must specify either `wave_len` or `ang_freq`. + - `spread_cyc_num` : Temporal width (converting to cycle numbers) of the laser field, namely σ. Must specify one in `spread_cyc_num`, `spread_duration` and `FWHM_duration`. + - `spread_duration` : Temporal width of the laser field (in a.u.). Must specify one in `spread_cyc_num`, `spread_duration` and `FWHM_duration`. + - `FWHM_duration` : Temporal FWHM (Full Width at Half Maxima) of the laser field (in a.u.). Must specify one in `spread_cyc_num`, `spread_duration` and `FWHM_duration`. + - `ellip` : Ellipticity of the laser field [-1≤ε≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. - `azi` : Azimuth angle of the laser's polarization's principle axis relative to x axis (in radians) (optional, default 0). - `cep` : Carrier-Envelope-Phase of the laser field (optional, default 0). - `t_shift` : Time shift of the laser (in a.u.) relative to the peak (optional, default 0). """ - function GaussianLaser(;peakInt, - waveLen=-1, angFreq=-1, # must specify either waveLen or angFreq. - spreadCycNum=-1, spreadDuration=-1, FWHM_duration=-1, # must specify one in spreadCycNum, spreadDuration and FWHM_duration. + function GaussianLaser(;peak_int, + wave_len=-1, ang_freq=-1, # must specify either wave_len or ang_freq. + spread_cyc_num=-1, spread_duration=-1, FWHM_duration=-1, # must specify one in spread_cyc_num, spread_duration and FWHM_duration. ellip, azi=0., cep=0., t_shift=0.) - @assert waveLen>0 || angFreq>0 "[GaussianLaser] Must specify either waveLen or angFreq." - @assert spreadCycNum>0 || spreadDuration>0 || FWHM_duration>0 "[GaussianLaser] Must specify one in spreadCycNum, spreadDuration and FWHM_duration." - if waveLen>0 && angFreq>0 - @warn "[GaussianLaser] Both waveLen & angFreq are specified, will use waveLen." + @assert wave_len>0 || ang_freq>0 "[GaussianLaser] Must specify either wave_len or ang_freq." + @assert spread_cyc_num>0 || spread_duration>0 || FWHM_duration>0 "[GaussianLaser] Must specify one in spread_cyc_num, spread_duration and FWHM_duration." + if wave_len>0 && ang_freq>0 + @warn "[GaussianLaser] Both wave_len & ang_freq are specified, will use wave_len." end - if 1*(spreadCycNum>0) + 1*(spreadDuration>0) + 1*(FWHM_duration>0) > 1 - @warn "[GaussianLaser] More than one in spreadCycNum & spreadDuration & FWHM_duration are specified, will use the first positive value." + if 1*(spread_cyc_num>0) + 1*(spread_duration>0) + 1*(FWHM_duration>0) > 1 + @warn "[GaussianLaser] More than one in spread_cyc_num & spread_duration & FWHM_duration are specified, will use the first positive value." end - if waveLen==-1 - waveLen = 45.563352525 / angFreq + if wave_len==-1 + wave_len = 45.563352525 / ang_freq + else + ang_freq = 45.563352525 / wave_len end - if spreadCycNum==-1 - if spreadDuration==-1 - spreadCycNum = FWHM_duration / (2*sqrt(2*log(2))) / (2π/angFreq) + if spread_cyc_num==-1 + if spread_duration==-1 + spread_cyc_num = FWHM_duration / (2*sqrt(2*log(2))) / (2π/ang_freq) else - spreadCycNum = spreadDuration / (2π/angFreq) + spread_cyc_num = spread_duration / (2π/ang_freq) end end - GaussianLaser(peakInt,waveLen,spreadCycNum,ellip,azi,cep,t_shift) + GaussianLaser(peak_int, wave_len, spread_cyc_num, ellip, azi, cep, t_shift) end end "Gets the peak intensity of the laser field (in W/cm²)." @@ -161,7 +165,7 @@ function LaserFy(l::GaussianLaser) end "Prints the information about the laser." -Base.show(io::IO, l::GaussianLaser) = println(io,"[MonochromaticLaser] Envelope Gaussian, Wavelength=$(l.wave_len) nm, Temporal width $(l.spread_cyc_num) cycle(s) [FWHM $(FWHM_Duration(l)*24.19e-3) fs], e=$(l.ellip)" +Base.show(io::IO, l::GaussianLaser) = println(io,"[MonochromaticLaser] Envelope Gaussian, Wavelength=$(l.wave_len) nm, Temporal width $(l.spread_cyc_num) cycle(s) [FWHM $(FWHM_Duration(l)*24.19e-3) fs], ε=$(l.ellip)" * (l.ellip==0 ? " [Linearly polarized]" : "") * (abs(l.ellip)==1 ? " [Circularly polarized]" : "") * ", PrincipleAxisAzimuth=$(l.azi/π*180)°" * (l.t_shift==0 ? "" : ", Peaks at t₀=$(l.t_shift) a.u.") * (l.cep==0 ? "" : ", CEP=$(l.cep)")) diff --git a/src/Lasers/TrapezoidalLaser.jl b/src/Lasers/TrapezoidalLaser.jl index be93d5d..7017449 100644 --- a/src/Lasers/TrapezoidalLaser.jl +++ b/src/Lasers/TrapezoidalLaser.jl @@ -22,48 +22,48 @@ struct TrapezoidalLaser <: MonochromaticLaser """ Constructs a new monochromatic elliptically polarized laser field with Trapezoidal-shape envelope. # Parameters - - `peakInt` : Peak intensity of the laser field (in W/cm²). - - `WaveLen` : Wavelength of the laser field (in nm). - - `cycNumTurnOn` : Number of cycles of the laser field in the turn-on. - - `cycNumTurnOff` : Number of cycles of the laser field in the turn-off. - - `cycNumConst` : Number of cycles of the laser field in the constant-intensity. - - `ellip` : Ellipticity of the laser field [-1≤e≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. + - `peak_int` : Peak intensity of the laser field (in W/cm²). + - `wave_len` : Wavelength of the laser field (in nm). + - `cyc_num_turn_on` : Number of cycles of the laser field in the turn-on. + - `cyc_num_turn_off`: Number of cycles of the laser field in the turn-off. + - `cyc_num_const` : Number of cycles of the laser field in the constant-intensity. + - `ellip` : Ellipticity of the laser field [-1≤ε≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. - `azi` : Azimuth angle of the laser's polarization's principle axis relative to x axis (in radians) (optional, default 0). - `t_shift` : Time shift of the laser (in a.u.) relative to the beginning of TURN-ON (optional, default 0). """ - function TrapezoidalLaser(peakInt, waveLen, cycNumTurnOn, cycNumTurnOff, cycNumConst, ellip, azi=0., cep=0., t_shift=0.) - @assert peakInt>0 "[TrapezoidalLaser] Peak intensity must be positive." - @assert waveLen>0 "[TrapezoidalLaser] Wavelength must be positive." - @assert cycNumTurnOn>0 && cycNumTurnOff>0 && cycNumConst≥0 "[TrapezoidalLaser] Cycle number must be positive." - @assert -1≤ellip≤1 "[TrapezoidalLaser] Ellipticity must be in [-1,1]." - new(peakInt,waveLen,cycNumTurnOn,cycNumTurnOff,cycNumConst,ellip,azi,cep,t_shift) + function TrapezoidalLaser(peak_int, wave_len, cyc_num_turn_on, cyc_num_turn_off, cyc_num_const, ellip, azi=0., cep=0., t_shift=0.) + @assert peak_int>0 "[TrapezoidalLaser] Peak intensity must be positive." + @assert wave_len>0 "[TrapezoidalLaser] Wavelength must be positive." + @assert cyc_num_turn_on>0 && cyc_num_turn_off>0 && cyc_num_const≥0 "[TrapezoidalLaser] Cycle number must be positive." + @assert -1≤ellip≤1 "[TrapezoidalLaser] Ellipticity must be in [-1,1]." + new(peak_int, wave_len, cyc_num_turn_on, cyc_num_turn_off, cyc_num_const, ellip, azi, cep, t_shift) end """ Constructs a new monochromatic elliptically polarized laser field with Trapezoidal-shape envelope. # Parameters - - `peakInt` : Peak intensity of the laser field (in W/cm²). - - `WaveLen` : Wavelength of the laser field (in nm). Must specify either `waveLen` or `angFreq`. - - `angFreq` : Angular frequency of the laser field (in a.u.). Must specify either `waveLen` or `angFreq`. - - `cycNumTurnOn` : Number of cycles of the laser field in the turn-on. - - `cycNumTurnOff` : Number of cycles of the laser field in the turn-off. - - `cycNumConst` : Number of cycles of the laser field in the constant-intensity. - - `ellip` : Ellipticity of the laser field [-1≤e≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. + - `peak_int` : Peak intensity of the laser field (in W/cm²). + - `wave_len` : Wavelength of the laser field (in nm). Must specify either `wave_len` or `ang_freq`. + - `ang_freq` : Angular frequency of the laser field (in a.u.). Must specify either `wave_len` or `ang_freq`. + - `cyc_num_turn_on` : Number of cycles of the laser field in the turn-on. + - `cyc_num_turn_off`: Number of cycles of the laser field in the turn-off. + - `cyc_num_const` : Number of cycles of the laser field in the constant-intensity. + - `ellip` : Ellipticity of the laser field [-1≤ε≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. - `azi` : Azimuth angle of the laser's polarization's principle axis relative to x axis (in radians) (optional, default 0). - `t_shift` : Time shift of the laser (in a.u.) relative to the beginning of TURN-ON (optional, default 0). """ - function TrapezoidalLaser(; peakInt, - waveLen=-1, angFreq=-1, # must specify either waveLen or angFreq. - cycNumTurnOn, cycNumTurnOff, cycNumConst, + function TrapezoidalLaser(; peak_int, + wave_len=-1, ang_freq=-1, # must specify either waveLen or angFreq. + cyc_num_turn_on, cyc_num_turn_off, cyc_num_const, ellip, azi=0., cep=0., t_shift=0.) - @assert waveLen>0 || angFreq>0 "[TrapezoidalLaser] Must specify either waveLen or angFreq." - @assert cycNumTurnOn>0 && cycNumTurnOff>0 && cycNumConst≥0 "[TrapezoidalLaser] Cycle number must be positive." - if waveLen>0 && angFreq>0 - @warn "[TrapezoidalLaser] Both waveLen & angFreq are specified, will use waveLen." + @assert wave_len>0 || ang_freq>0 "[TrapezoidalLaser] Must specify either wave_len or ang_freq." + @assert cyc_num_turn_on>0 && cyc_num_turn_off>0 && cyc_num_const≥0 "[TrapezoidalLaser] Cycle number must be positive." + if wave_len>0 && ang_freq>0 + @warn "[TrapezoidalLaser] Both wave_len & ang_freq are specified, will use wave_len." end - if waveLen==-1 - waveLen = 45.563352525 / angFreq + if wave_len==-1 + wave_len = 45.563352525 / ang_freq end - TrapezoidalLaser(peakInt,waveLen,cycNumTurnOn,cycNumTurnOff,cycNumConst,ellip,azi,cep,t_shift) + TrapezoidalLaser(peak_int, wave_len, cyc_num_turn_on, cyc_num_turn_off, cyc_num_const, ellip, azi, cep, t_shift) end end "Gets the peak intensity of the laser field (in W/cm²)." @@ -169,7 +169,7 @@ function LaserFy(l::TrapezoidalLaser) end "Prints the information about the laser." -Base.show(io::IO, l::TrapezoidalLaser) = println(io,"[MonochromaticLaser] Envelope Trapezoidal, Wavelength=$(l.wave_len) nm, TurnOn/Constant/TurnOff: $(l.cyc_num_turn_on)/$(l.cyc_num_const)/$(l.cyc_num_turn_off) cycle(s), e=$(l.ellip)" +Base.show(io::IO, l::TrapezoidalLaser) = println(io,"[MonochromaticLaser] Envelope Trapezoidal, Wavelength=$(l.wave_len) nm, TurnOn/Constant/TurnOff: $(l.cyc_num_turn_on)/$(l.cyc_num_const)/$(l.cyc_num_turn_off) cycle(s), ε=$(l.ellip)" * (l.ellip==0 ? " [Linearly polarized]" : "") * (abs(l.ellip)==1 ? " [Circularly polarized]" : "") * ", PrincipleAxisAzimuth=$(l.azi/π*180)°" * (l.t_shift==0 ? "" : ", Rises at t₀=$(l.t_shift) a.u.") * (l.cep==0 ? "" : ", CEP=$(l.cep)")) diff --git a/test/Lasers_test.jl b/test/Lasers_test.jl index 1c59312..b9b2dea 100644 --- a/test/Lasers_test.jl +++ b/test/Lasers_test.jl @@ -8,9 +8,13 @@ using Test @info "Testing Cos2Laser ..." @testset verbose=true "Cos2Laser" begin - l1 = Cos2Laser(peakInt=4e14, waveLen=800., cycNum=2., ellip=1., azi=π/2, cep=π, t_shift=10.) - l2 = Cos2Laser(4e14,800.,2.,1.,π/2,π,10.) - @test l1 == l2 + l1 = Cos2Laser(peak_int=4e14, wave_len=800., cyc_num=2., ellip=1., azi=π/2, cep=π, t_shift=10.) + l2 = Cos2Laser(peak_int=4e14, ang_freq=0.05695419065625, cyc_num=2., ellip=1., azi=π/2, cep=π, t_shift=10.) + l3 = Cos2Laser(peak_int=4e14, wave_len=800., duration=220.63996467273427, ellip=1., azi=π/2, cep=π, t_shift=10.) + l = Cos2Laser(4e14,800.,2.,1.,π/2,π,10.) + @test l == l1 + @test l == l2 + @test l == l3 @test begin show(l1) true @@ -30,9 +34,13 @@ using Test @info "Testing Cos4Laser ..." @testset verbose=true "Cos4Laser" begin - l1 = Cos4Laser(peakInt=4e14, waveLen=800., cycNum=2., ellip=1., azi=π/2, cep=π, t_shift=10.) - l2 = Cos4Laser(4e14,800.,2.,1.,π/2,π,10.) - @test l1 == l2 + l1 = Cos4Laser(peak_int=4e14, wave_len=800., cyc_num=2., ellip=1., azi=π/2, cep=π, t_shift=10.) + l2 = Cos4Laser(peak_int=4e14, ang_freq=0.05695419065625, cyc_num=2., ellip=1., azi=π/2, cep=π, t_shift=10.) + l3 = Cos4Laser(peak_int=4e14, wave_len=800., duration=220.63996467273427, ellip=1., azi=π/2, cep=π, t_shift=10.) + l = Cos4Laser(4e14,800.,2.,1.,π/2,π,10.) + @test l == l1 + @test l == l2 + @test l == l3 @test begin show(l1) true @@ -52,9 +60,15 @@ using Test @info "Testing GaussianLaser ..." @testset verbose=true "GaussianLaser" begin - l1 = GaussianLaser(peakInt=4e14, waveLen=800., spreadCycNum=2., ellip=1., azi=π/2, cep=π, t_shift=10.) - l2 = GaussianLaser(4e14, 800., 2., 1., π/2, π, 10.) - @test l1 == l2 + l1 = GaussianLaser(peak_int=4e14, wave_len=800., spread_cyc_num=2., ellip=1., azi=π/2, cep=π, t_shift=10.) + l2 = GaussianLaser(peak_int=4e14, ang_freq=0.05695419065625, spread_cyc_num=2., ellip=1., azi=π/2, cep=π, t_shift=10.) + l3 = GaussianLaser(peak_int=4e14, wave_len=800., spread_duration=220.63996467273427, ellip=1., azi=π/2, cep=π, t_shift=10.) + l4 = GaussianLaser(peak_int=4e14, wave_len=800., FWHM_duration=519.5674115462751, ellip=1., azi=π/2, cep=π, t_shift=10.) + l = GaussianLaser(4e14, 800., 2., 1., π/2, π, 10.) + @test l == l1 + @test l == l2 + @test l == l3 + @test l == l4 @test begin show(l1) true @@ -76,9 +90,11 @@ using Test @info "Testing TrapezoidalLaser ..." @testset verbose=true "TrapezoidalLaser" begin - l1 = TrapezoidalLaser(peakInt=4e14, waveLen=800., cycNumTurnOn=2., cycNumTurnOff=2., cycNumConst=6., ellip=1., azi=π/2, cep=π, t_shift=10.) - l2 = TrapezoidalLaser(4e14, 800., 2., 2., 6., 1., π/2, π, 10.) - @test l1 == l2 + l1 = TrapezoidalLaser(peak_int=4e14, wave_len=800., cyc_num_turn_on=2., cyc_num_turn_off=2., cyc_num_const=6., ellip=1., azi=π/2, cep=π, t_shift=10.) + l2 = TrapezoidalLaser(peak_int=4e14, ang_freq=0.05695419065625, cyc_num_turn_on=2., cyc_num_turn_off=2., cyc_num_const=6., ellip=1., azi=π/2, cep=π, t_shift=10.) + l = TrapezoidalLaser(4e14, 800., 2., 2., 6., 1., π/2, π, 10.) + @test l == l1 + @test l == l2 @test begin show(l1) true diff --git a/test/PySCFMolecularCalculator_test.jl b/test/PySCFMolecularCalculator_test.jl index 1863e74..7d8a5ae 100644 --- a/test/PySCFMolecularCalculator_test.jl +++ b/test/PySCFMolecularCalculator_test.jl @@ -9,7 +9,7 @@ using Test mol = Molecule(["H","H"], [0 0 -0.375; 0 0 0.375], 0, "Hydrogen") #* initialization and energy calculation @testset verbose=true "Energy" begin - MolCalcEnergyData!(mol, MolecularCalculators.PySCFMolecularCalculator, basis="sto-3g") + MolCalcEnergyData!(mol, MCType=MolecularCalculators.PySCFMolecularCalculator, basis="sto-3g") @test MolHOMOEnergy(mol) ≈ -0.57443656 @test MolEnergyLevels(mol)[MolHOMOIndex(mol)+1] ≈ 0.6609100513 end From 761ba284538a792cccb76d9fe5de795b059a8f8c Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Mon, 26 Jun 2023 01:10:57 +0800 Subject: [PATCH 17/43] feat(lasers/env) [cherry-picked from cedde010] Added `UnitEnvelope` method for `*Lasers`. --- src/Lasers/Cos2Laser.jl | 9 +++++++++ src/Lasers/Cos4Laser.jl | 9 +++++++++ src/Lasers/GaussianLaser.jl | 9 +++++++++ src/Lasers/Lasers.jl | 2 +- src/Lasers/TrapezoidalLaser.jl | 11 +++++++++++ 5 files changed, 39 insertions(+), 1 deletion(-) diff --git a/src/Lasers/Cos2Laser.jl b/src/Lasers/Cos2Laser.jl index 03e610c..b374db0 100644 --- a/src/Lasers/Cos2Laser.jl +++ b/src/Lasers/Cos2Laser.jl @@ -92,6 +92,15 @@ LaserF0(l::Cos2Laser) = sqrt(l.peak_int/(1.0+l.ellip^2)/3.50944521e16) "Gets the peak vector potential intensity of the laser field (in a.u.)." LaserA0(l::Cos2Laser) = LaserF0(l) / AngFreq(l) +"Gets the unit envelope function (the peak value is 1) of the laser field." +function UnitEnvelope(l::Cos2Laser) + local ω = AngFreq(l); local N = CycNum(l); local Δt = l.t_shift; + function (t) + t -= Δt + cos(ω*t/(2N))^2 * (abs(ω*real(t)) Date: Mon, 26 Jun 2023 01:44:04 +0800 Subject: [PATCH 18/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/make.jl | 8 +++-- docs/src/manual2_lasers.md | 70 ++++++++++++++++++++++++++++++++++++++ src/Lasers/Lasers.jl | 2 +- 3 files changed, 76 insertions(+), 4 deletions(-) create mode 100644 docs/src/manual2_lasers.md diff --git a/docs/make.jl b/docs/make.jl index 882aa84..f0e3e03 100644 --- a/docs/make.jl +++ b/docs/make.jl @@ -1,7 +1,7 @@ using Documenter, SemiclassicalSFI makedocs( - sitename="SemiclassicalSFI.jl", + sitename = "SemiclassicalSFI.jl", pages = [ "Home" => "index.md", "Theory" => [ @@ -9,7 +9,9 @@ makedocs( "Trajectory Simulation and Phase Methods" => "theory2_trajectory_simulation_phase_methods.md" ], "Manual" => [ - "Targets" => "manual1_targets.md" + "Targets" => "manual1_targets.md", + "Lasers" => "manual2_lasers.md" ] - ] + ], + format = Documenter.HTML(edit_link=nothing) ) \ No newline at end of file diff --git a/docs/src/manual2_lasers.md b/docs/src/manual2_lasers.md new file mode 100644 index 0000000..993c605 --- /dev/null +++ b/docs/src/manual2_lasers.md @@ -0,0 +1,70 @@ +# Lasers + +*This section provides information of available lasers in the library.* + +In this section we list available lasers implemented in the [`Lasers`](@ref) module of the library. + +```@docs +Lasers +``` + +```@contents +Pages = ["manual2_lasers.md"] +Depth = 3 +``` + + +```@setup manual_lasers +using SemiclassicalSFI +using SemiclassicalSFI.Lasers +using Plots +pyplot() +``` + +## Cos⁴-envelope Laser + +```@example manual_lasers +t = -600:1:600 # hide +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) # hide +plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide +plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide +plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) # hide +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-600,600), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) # hide +``` + + +## Cos²-envelope Laser + +```@example manual_lasers +t = -600:1:600 # hide +l = Cos2Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) # hide +plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide +plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide +plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) # hide +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-600,600), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) # hide +``` + + +## Gaussian-envelope Laser + +```@example manual_lasers +t = -1000:1:1000 # hide +l = GaussianLaser(peak_int=1e14, wave_len=800.0, FWHM_duration=1103.1998233636713, ellip=0) # hide +plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide +plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide +plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) # hide +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-1000,1000), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) # hide +``` + + +## Trapezoidal-envelope Laser + +```@example manual_lasers +t = -600:1:600 # hide +l = TrapezoidalLaser(peak_int=1e14, wave_len=800.0, cyc_num_turn_on=3, cyc_num_turn_off=3, cyc_num_const=4, ellip=0, t_shift=-551.6) # hide +plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide +plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide +plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) # hide +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-600,600), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) # hide +``` + diff --git a/src/Lasers/Lasers.jl b/src/Lasers/Lasers.jl index 69a7a1f..9fb6edd 100644 --- a/src/Lasers/Lasers.jl +++ b/src/Lasers/Lasers.jl @@ -1,6 +1,6 @@ """ -The Laser module provides information about laser fields. +The `Lasers` module provides information about laser fields. """ module Lasers From 7f600e8501f58678accc8efbd95096c22587922f Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Mon, 26 Jun 2023 14:55:11 +0800 Subject: [PATCH 19/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/src/manual2_lasers.md | 94 +++++++++++++++++++++++++++++++++- src/Lasers/Cos2Laser.jl | 24 ++++++++- src/Lasers/Cos4Laser.jl | 24 ++++++++- src/Lasers/GaussianLaser.jl | 33 ++++++++++-- src/Lasers/TrapezoidalLaser.jl | 36 ++++++++++--- 5 files changed, 196 insertions(+), 15 deletions(-) diff --git a/docs/src/manual2_lasers.md b/docs/src/manual2_lasers.md index 993c605..274cbd9 100644 --- a/docs/src/manual2_lasers.md +++ b/docs/src/manual2_lasers.md @@ -23,6 +23,28 @@ pyplot() ## Cos⁴-envelope Laser +A [`Lasers.Cos4Laser`](@ref) has a cos⁴-shaped-envelope: +```math +f_{\mathrm{env}}(t) = + \begin{cases} + \cos^4{\left[ \omega (t-t_0)/2N \right]}, & -NT/2 \leq t-t_0 \leq NT/2, \\ + 0, & \mathrm{otherwise,} \\ + \end{cases} +``` +where ``\omega`` is the angular frequency of the laser field, ``N`` is the cycle number, ``T`` the period, and ``t_0`` denotes the peak time (corresponding to the `time_shift` in the constructor method). + +For the detailed usage, cf. the documentation of [`Lasers.Cos4Laser`](@ref). + +```@docs +Lasers.Cos4Laser +``` + +The following shows an example of [`Lasers.Cos4Laser`](@ref) and its envelope shape. + +```@repl manual_lasers +Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) +``` + ```@example manual_lasers t = -600:1:600 # hide l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) # hide @@ -35,6 +57,27 @@ plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-600,600), ylim= ## Cos²-envelope Laser +A [`Lasers.Cos2Laser`](@ref) has a cos²-shaped-envelope, similiar with the `Cos4Laser`: +```math +f_{\mathrm{env}}(t) = + \begin{cases} + \cos^2{\left[ \omega (t-t_0)/2N \right]}, & -NT/2 \leq t-t_0 \leq NT/2, \\ + 0, & \mathrm{otherwise.} \\ + \end{cases} +``` + +For the detailed usage, cf. the documentation of [`Lasers.Cos2Laser`](@ref). + +```@docs +Lasers.Cos2Laser +``` + +The following shows an example of [`Lasers.Cos2Laser`](@ref) and its envelope shape. + +```@repl manual_lasers +Cos2Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) +``` + ```@example manual_lasers t = -600:1:600 # hide l = Cos2Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) # hide @@ -47,9 +90,27 @@ plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-600,600), ylim= ## Gaussian-envelope Laser +A [`Lasers.GaussianLaser`](@ref) has a Gaussian-shaped-envelope: +```math +f_{\mathrm{env}}(t) = \exp{\left[ -(t-t_0)^2/\sigma^2 \right]} = \exp{\left[ -8\ln{2}(t-t_0)^2/\tau_{\mathrm{FWHM}}^2 \right]}, +``` +where ``\sigma`` is the temporal width of the laser (relating to the `spread_duration` in the constructor method) and ``\tau_{\mathrm{FWHM}}=2\sqrt{2\ln{2}}\sigma`` denotes the laser's temporal FWHM (Full-Width at Half Maximum). + +For the detailed usage, cf. the documentation of [`Lasers.GaussianLaser`](@ref). + +```@docs +Lasers.GaussianLaser +``` + +An example of [`Lasers.GaussianLaser`](@ref) and its envelope shape are shown as follows. + +```@repl manual_lasers +GaussianLaser(peak_int=1e14, wave_len=800.0, FWHM_duration=1103.2, ellip=0) +``` + ```@example manual_lasers t = -1000:1:1000 # hide -l = GaussianLaser(peak_int=1e14, wave_len=800.0, FWHM_duration=1103.1998233636713, ellip=0) # hide +l = GaussianLaser(peak_int=1e14, wave_len=800.0, FWHM_duration=1103.2, ellip=0) # hide plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) # hide @@ -59,6 +120,37 @@ plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-1000,1000), yli ## Trapezoidal-envelope Laser +A [`Lasers.TrapezoidalLaser`](@ref) has a trapezoidal-shaped-envelope: +```math +f_{\mathrm{env}}(t) = + \begin{cases} + (t-t_0) / N_{\mathrm{on}}T, + & 0 < t-t_0 \leq N_{\mathrm{on}}T, \\ + 1, + & N_{\mathrm{on}}T < t-t_0 \leq (N_{\mathrm{on}}+N_{\mathrm{const}})T, \\ + 1-[t-t_0-(N_{\mathrm{on}}+N_{\mathrm{const}})T] / N_{\mathrm{off}}T, + & (N_{\mathrm{on}}+N_{\mathrm{const}})T < t-t_0 \leq (N_{\mathrm{on}}+N_{\mathrm{const}}+N_{\mathrm{off}})T, \\ + 0, + & \mathrm{otherwise.} + \end{cases} +``` +where ``N_{\mathrm{on}}, N_{\mathrm{const}}, N_{\mathrm{off}}`` are cycle numbers during the turn-on, constant, and turn-off stages. *Note that for the `TrapezoidalLaser`, the ``t_0`` denotes the time of rise instead of time of peak, in contrast to the previous lasers.* + +For the detailed usage, cf. the documentation of [`Lasers.TrapezoidalLaser`](@ref). + +```@docs +Lasers.TrapezoidalLaser +``` + +In the following is an example of [`Lasers.TrapezoidalLaser`](@ref) and its envelope shape. + +```@repl manual_lasers +l = TrapezoidalLaser( + peak_int=1e14, wave_len=800.0, + cyc_num_turn_on=3, cyc_num_turn_off=3, cyc_num_const=4, + ellip=0, t_shift=-551.6) +``` + ```@example manual_lasers t = -600:1:600 # hide l = TrapezoidalLaser(peak_int=1e14, wave_len=800.0, cyc_num_turn_on=3, cyc_num_turn_off=3, cyc_num_const=4, ellip=0, t_shift=-551.6) # hide diff --git a/src/Lasers/Cos2Laser.jl b/src/Lasers/Cos2Laser.jl index b374db0..3b2a933 100644 --- a/src/Lasers/Cos2Laser.jl +++ b/src/Lasers/Cos2Laser.jl @@ -1,5 +1,27 @@ -"Represents a monochromatic elliptically polarized laser field with Cos2-shape envelope propagating in z direction." +""" +``` +struct Cos2Laser <: MonochromaticLaser +``` +Represents a monochromatic elliptically polarized laser field with Cos2-shape envelope propagating in z direction. + +An instance of `Cos2Laser` can be initialized via the constructor method: +```julia +Cos2Laser(peak_int, wave_len|ang_freq, cyc_num|duration, ellip, azi=0.0, cep=0.0, t_shift=0.0) +``` + +# Parameters +- `peak_int` : Peak intensity of the laser field (in W/cm²). +- `wave_len` : Wave length of the laser field (in nm). Must specify either `wave_len` or `ang_freq`. +- `ang_freq` : Angular frequency of the laser field (in a.u.). Must specify either `wave_len` or `ang_freq`. +- `cyc_num` : Number of cycles of the laser field. Must specify either `cyc_num` or `duration`. +- `duration` : Duration of the laser field (in a.u.). Must specify either `cyc_num` or `duration`. +- `ellip` : Ellipticity of the laser field [-1≤ε≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. +- `azi` : Azimuth angle of the laser's polarization's principle axis relative to x axis (in radians) (optional, default 0). +- `cep` : Carrier-Envelope-Phase of the laser field (optional, default 0). +- `t_shift` : Time shift of the laser (in a.u.) relative to the peak (optional, default 0). + +""" struct Cos2Laser <: MonochromaticLaser "Peak intensity of the laser field (in W/cm^2)." peak_int; diff --git a/src/Lasers/Cos4Laser.jl b/src/Lasers/Cos4Laser.jl index d538b10..a4d2ebd 100644 --- a/src/Lasers/Cos4Laser.jl +++ b/src/Lasers/Cos4Laser.jl @@ -1,5 +1,27 @@ -"Represents a monochromatic elliptically polarized laser field with Cos4-shape envelope propagating in z direction." +""" +``` +struct Cos4Laser <: MonochromaticLaser +``` +Represents a monochromatic elliptically polarized laser field with Cos4-shape envelope propagating in z direction. + +An instance of `Cos4Laser` can be initialized via the constructor method: +```julia +Cos4Laser(peak_int, wave_len|ang_freq, cyc_num|duration, ellip, azi=0.0, cep=0.0, t_shift=0.0) +``` + +# Parameters +- `peak_int` : Peak intensity of the laser field (in W/cm²). +- `wave_len` : Wave length of the laser field (in nm). Must specify either `wave_len` or `ang_freq`. +- `ang_freq` : Angular frequency of the laser field (in a.u.). Must specify either `wave_len` or `ang_freq`. +- `cyc_num` : Number of cycles of the laser field. Must specify either `cyc_num` or `duration`. +- `duration` : Duration of the laser field (in a.u.). Must specify either `cyc_num` or `duration`. +- `ellip` : Ellipticity of the laser field [-1≤ε≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. +- `azi` : Azimuth angle of the laser's polarization's principle axis relative to x axis (in radians) (optional, default 0). +- `cep` : Carrier-Envelope-Phase of the laser field (optional, default 0). +- `t_shift` : Time shift of the laser (in a.u.) relative to the peak (optional, default 0). + +""" struct Cos4Laser <: MonochromaticLaser "Peak intensity of the laser field (in W/cm^2)." peak_int; diff --git a/src/Lasers/GaussianLaser.jl b/src/Lasers/GaussianLaser.jl index 1974e7f..dd0812f 100644 --- a/src/Lasers/GaussianLaser.jl +++ b/src/Lasers/GaussianLaser.jl @@ -1,11 +1,34 @@ -"Represents a monochromatic elliptically polarized laser field with Gaussian-shape envelope propagating in z direction." +""" +``` +struct GaussianLaser <: MonochromaticLaser +``` +Represents a monochromatic elliptically polarized laser field with Gaussian-shape envelope propagating in z direction. + +An instance of `GaussianLaser` can be initialized via the constructor method: +```julia +GaussianLaser(peak_int, wave_len|ang_freq, spread_cyc_num|spread_duration|FWHM_duration, ellip, azi=0., cep=0., t_shift=0.) +``` + +# Parameters +- `peak_int` : Peak intensity of the laser field (in W/cm²). +- `wave_len` : Wave length of the laser field (in nm). Must specify either `wave_len` or `ang_freq`. +- `ang_freq` : Angular frequency of the laser field (in a.u.). Must specify either `wave_len` or `ang_freq`. +- `spread_cyc_num` : Temporal width (converting to cycle numbers) of the laser field (in a.u.), namely σ. Must specify one in `spread_cyc_num`, `spread_duration` and `FWHM_duration`. +- `spread_duration` : Temporal width of the laser field (in a.u.). Must specify one in `spread_cyc_num`, `spread_duration` and `FWHM_duration`. +- `FWHM_duration` : Temporal FWHM (Full Width at Half Maximum) of the laser field (in a.u.). Must specify one in `spread_cyc_num`, `spread_duration` and `FWHM_duration`. +- `ellip` : Ellipticity of the laser field [-1≤ε≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. +- `azi` : Azimuth angle of the laser's polarization's principle axis relative to x axis (in radians) (optional, default 0). +- `cep` : Carrier-Envelope-Phase of the laser field (optional, default 0). +- `t_shift` : Time shift of the laser (in a.u.) relative to the peak (optional, default 0). + +""" struct GaussianLaser <: MonochromaticLaser "Peak intensity of the laser field (in W/cm^2)." peak_int; "Wavelength of the laser field (in NANOMETER)." wave_len; - "Temporal width (converting to cycle numbers) of the laser field, namely σ." + "Temporal width (converting to cycle numbers) of the laser field (in a.u.), namely σ." spread_cyc_num; "Ellipticity of the laser field." ellip; @@ -21,7 +44,7 @@ struct GaussianLaser <: MonochromaticLaser # Parameters - `peak_int` : Peak intensity of the laser field (in W/cm²). - `wave_len` : Wavelength of the laser field (in nm). - - `spread_cyc_num` : Temporal width (converting to cycle numbers) of the laser field, namely σ. + - `spread_cyc_num` : Temporal width (converting to cycle numbers) of the laser field (in a.u.), namely σ. - `ellip` : Ellipticity of the laser field [-1≤e≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. - `azi` : Azimuth angle of the laser's polarization's principle axis relative to x axis (in radians) (optional, default 0). - `cep` : Carrier-Envelope-Phase of the laser field (optional, default 0). @@ -41,9 +64,9 @@ struct GaussianLaser <: MonochromaticLaser - `peak_int` : Peak intensity of the laser field (in W/cm²). - `wave_len` : Wave length of the laser field (in nm). Must specify either `wave_len` or `ang_freq`. - `ang_freq` : Angular frequency of the laser field (in a.u.). Must specify either `wave_len` or `ang_freq`. - - `spread_cyc_num` : Temporal width (converting to cycle numbers) of the laser field, namely σ. Must specify one in `spread_cyc_num`, `spread_duration` and `FWHM_duration`. + - `spread_cyc_num` : Temporal width (converting to cycle numbers) of the laser field (in a.u.), namely σ. Must specify one in `spread_cyc_num`, `spread_duration` and `FWHM_duration`. - `spread_duration` : Temporal width of the laser field (in a.u.). Must specify one in `spread_cyc_num`, `spread_duration` and `FWHM_duration`. - - `FWHM_duration` : Temporal FWHM (Full Width at Half Maxima) of the laser field (in a.u.). Must specify one in `spread_cyc_num`, `spread_duration` and `FWHM_duration`. + - `FWHM_duration` : Temporal FWHM (Full Width at Half Maximum) of the laser field (in a.u.). Must specify one in `spread_cyc_num`, `spread_duration` and `FWHM_duration`. - `ellip` : Ellipticity of the laser field [-1≤ε≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. - `azi` : Azimuth angle of the laser's polarization's principle axis relative to x axis (in radians) (optional, default 0). - `cep` : Carrier-Envelope-Phase of the laser field (optional, default 0). diff --git a/src/Lasers/TrapezoidalLaser.jl b/src/Lasers/TrapezoidalLaser.jl index b01edc7..9bcc93d 100644 --- a/src/Lasers/TrapezoidalLaser.jl +++ b/src/Lasers/TrapezoidalLaser.jl @@ -1,5 +1,27 @@ -"Represents a monochromatic elliptically polarized laser field with Trapezoidal-shape envelope propagating in z direction." +""" +``` +struct TrapezoidalLaser <: MonochromaticLaser +``` +Represents a monochromatic elliptically polarized laser field with Trapezoidal-shape envelope propagating in z direction. + +An instance of `TrapezoidalLaser` can be initialized via the constructor method: +```julia +TrapezoidalLaser(peak_int, wave_len|ang_freq, cyc_num_turn_on, cyc_num_turn_off, cyc_num_const, ellip, azi=0.0, cep=0.0, t_shift=0.0) +``` + +# Parameters +- `peak_int` : Peak intensity of the laser field (in W/cm²). +- `wave_len` : Wavelength of the laser field (in nm). Must specify either `wave_len` or `ang_freq`. +- `ang_freq` : Angular frequency of the laser field (in a.u.). Must specify either `wave_len` or `ang_freq`. +- `cyc_num_turn_on` : Number of cycles of the laser field in the turn-on stage. +- `cyc_num_turn_off`: Number of cycles of the laser field in the turn-off stage. +- `cyc_num_const` : Number of cycles of the laser field in the constant-intensity stage. +- `ellip` : Ellipticity of the laser field [-1≤ε≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. +- `azi` : Azimuth angle of the laser's polarization's principle axis relative to x axis (in radians) (optional, default 0). +- `t_shift` : Time shift of the laser (in a.u.) relative to the beginning of TURN-ON (optional, default 0). + +""" struct TrapezoidalLaser <: MonochromaticLaser "Peak intensity of the laser field (in W/cm^2)." peak_int; @@ -24,9 +46,9 @@ struct TrapezoidalLaser <: MonochromaticLaser # Parameters - `peak_int` : Peak intensity of the laser field (in W/cm²). - `wave_len` : Wavelength of the laser field (in nm). - - `cyc_num_turn_on` : Number of cycles of the laser field in the turn-on. - - `cyc_num_turn_off`: Number of cycles of the laser field in the turn-off. - - `cyc_num_const` : Number of cycles of the laser field in the constant-intensity. + - `cyc_num_turn_on` : Number of cycles of the laser field in the turn-on stage. + - `cyc_num_turn_off`: Number of cycles of the laser field in the turn-off stage. + - `cyc_num_const` : Number of cycles of the laser field in the constant-intensity stage. - `ellip` : Ellipticity of the laser field [-1≤ε≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. - `azi` : Azimuth angle of the laser's polarization's principle axis relative to x axis (in radians) (optional, default 0). - `t_shift` : Time shift of the laser (in a.u.) relative to the beginning of TURN-ON (optional, default 0). @@ -44,9 +66,9 @@ struct TrapezoidalLaser <: MonochromaticLaser - `peak_int` : Peak intensity of the laser field (in W/cm²). - `wave_len` : Wavelength of the laser field (in nm). Must specify either `wave_len` or `ang_freq`. - `ang_freq` : Angular frequency of the laser field (in a.u.). Must specify either `wave_len` or `ang_freq`. - - `cyc_num_turn_on` : Number of cycles of the laser field in the turn-on. - - `cyc_num_turn_off`: Number of cycles of the laser field in the turn-off. - - `cyc_num_const` : Number of cycles of the laser field in the constant-intensity. + - `cyc_num_turn_on` : Number of cycles of the laser field in the turn-on stage. + - `cyc_num_turn_off`: Number of cycles of the laser field in the turn-off stage. + - `cyc_num_const` : Number of cycles of the laser field in the constant-intensity stage. - `ellip` : Ellipticity of the laser field [-1≤ε≤1, 0 indicates linear polarization and ±1 indicates circular polarization]. - `azi` : Azimuth angle of the laser's polarization's principle axis relative to x axis (in radians) (optional, default 0). - `t_shift` : Time shift of the laser (in a.u.) relative to the beginning of TURN-ON (optional, default 0). From 4f7678ad1f89fc58e5b3c56a81dac137b8761826 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Tue, 27 Jun 2023 01:55:17 +0800 Subject: [PATCH 20/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/src/manual1_targets.md | 26 +++--- docs/src/manual2_lasers.md | 179 ++++++++++++++++++++++++++++++------ 2 files changed, 166 insertions(+), 39 deletions(-) diff --git a/docs/src/manual1_targets.md b/docs/src/manual1_targets.md index f9e07d7..37b5eb1 100644 --- a/docs/src/manual1_targets.md +++ b/docs/src/manual1_targets.md @@ -14,6 +14,10 @@ Pages = ["manual1_targets.md"] Depth = 3 ``` +```@meta +CurrentModule = SemiclassicalSFI.Targets +``` + ## Hydrogen-Like Atom A hydrogen-like atom has a potential of the form @@ -23,7 +27,7 @@ V(r) = -\frac{Z}{\sqrt{r^2+a}}, where ``Z`` is the nuclear charge number; ``a`` denotes the soft-core parameter, which is applied to avoid singularity of the potential and can be adjusted to fit the actual ionization potential of the atom (obtained by TDSE). -The hydrogen-like atom is implemented in the library as [`Targets.HydrogenLikeAtom`](@ref). +The hydrogen-like atom is implemented in the library as [`HydrogenLikeAtom`](@ref). ```@docs Targets.HydrogenLikeAtom ``` @@ -38,7 +42,7 @@ V(r) = -\frac{Z + a_1 \mathrm{e}^{-b_1 r} + a_2 r \mathrm{e}^{-b_2 r} + a_3 \mat ``` where the ``a_i`` and ``b_i`` are tunable model potential parameters [^note]. -The SAE atom is implemented in the library as [`Targets.SAEAtom`](@ref). +The SAE atom is implemented in the library as [`SAEAtom`](@ref). ```@docs Targets.SAEAtom ``` @@ -51,9 +55,9 @@ Targets.SAEAtom The library provides some preset commonly-used atoms or atomic ions for convenience. -- `HydrogenLikeAtom`: H, He⁺, Li²⁺ +- [`HydrogenLikeAtom`](@ref) : H, He⁺, Li²⁺ -- `SAEAtom`: He, Ne, Ne⁺, Ne²⁺, Ar, Ar⁺, Ar²⁺, V, Ni, Kr, Kr⁺, Rb, Nb, Pd, Xe, Xe⁺, Ta +- [`SAEAtom`](@ref) : He, Ne, Ne⁺, Ne²⁺, Ar, Ar⁺, Ar²⁺, V, Ni, Kr, Kr⁺, Rb, Nb, Pd, Xe, Xe⁺, Ta These atoms/ions can be obtained by invoking `Targets.**Atom()` (for neutral atoms) or `Targets.**#pAtom()` (for positive atomic ions), where `**` denotes the symbol of the nucleus and `#` denotes the positive charge the ion carries. @@ -70,18 +74,18 @@ t2 = Targets.Xe1pAtom() ## Molecule -The `Molecule` object represents a generic molecule, which is implemented in the library as [`Targets.Molecule`](@ref). +The `Molecule` object represents a generic molecule, which is implemented in the library as [`Molecule`](@ref). The structure of `Molecule` is much more complex than that of atoms because the [Molecular ADK (MO-ADK)](@ref) and [Weak-Field Asymptotic Theory (WFAT)](@ref) features for molecular strong-field ionization require a number of coefficients, which are saved to files for convenience. ### Initialization, saving and loading -The `Molecule` object can be initialized either by providing necessary information of the molecule (mainly atoms, coordinates of the atoms and the charge of the molecule) or from external data (stored in the HDF5 format), cf. the documentation of [`Targets.Molecule`](@ref): +The `Molecule` object can be initialized either by providing necessary information of the molecule (mainly atoms, coordinates of the atoms and the charge of the molecule) or from external data (stored in the HDF5 format), cf. the documentation of [`Molecule`](@ref): ```@docs Targets.Molecule ``` -The molecule object, after modification, can be manually saved to a HDF5 file via [`Targets.MolSaveDataAs`](@ref). +The molecule object, after modification, can be manually saved to a HDF5 file via [`MolSaveDataAs`](@ref). ```@docs Targets.MolSaveDataAs @@ -90,15 +94,15 @@ Targets.MolSaveDataAs ### Molecular-SFI Data Preparation To use the molecular strong-field ionization theories such as the MO-ADK and WFAT to provide the intitial conditions of the electrons, the structure coefficients of the `Molecule` have to be calculated beforehand and stored in the object. -Cf. the documentation of [`Targets.MolCalcMOADKCoeff!`](@ref) and [`Targets.MolCalcWFATData!`](@ref). +Cf. the documentation of [`MolCalcMOADKCoeff!`](@ref) and [`MolCalcWFATData!`](@ref). Evaluation of the structure coefficients depends on the external quantum chemistry packages. The [`Targets.MolecularCalculators`](@ref) module undertakes the task of communication with the external quantum packages. -Currently only the [`Targets.MolecularCalculators.PySCFMolecularCalculator`](@ref) is implemented. +Currently only the [`PySCFMolecularCalculator`](@ref) is implemented. !!! note "Customized calculation parameters" When invoking `MolCalcMOADKCoeff!` and `MolCalcWFATData!` to perform calculation of structure coefficients, customized calculation parameters can be passed to the `kwargs` of these methods. - These parameters would be passed to the constructor method of the `MolecularCalculator` (e.g., the `basis` parameter of the [`Targets.MolecularCalculators.PySCFMolecularCalculator`](@ref)), as well as the [`Targets.MolecularCalculators.calcStructFactorData`](@ref), [`Targets.MolecularCalculators.calcMOADKCoeff`](@ref) methods. + These parameters would be passed to the constructor method of the `MolecularCalculator` (e.g., the `basis` parameter of the [`PySCFMolecularCalculator`](@ref)), as well as the [`MolecularCalculators.calcStructFactorData`](@ref), [`MolecularCalculators.calcMOADKCoeff`](@ref) methods. Refer to their documentation below for more information. ```@docs @@ -121,7 +125,7 @@ Targets.MolecularCalculators.calcMOADKCoeff The molecule's orientation is described by a set of Euler angles (``z-y'-z''`` convention), which defines a rotational transformation from the molecular frame (MF) to the lab frame (LF). This property of `Molecule` is NOT included in the saved file and thus needs to be specified each time upon initialization of the `Molecule` object from external files. -The orientation of the molecule can be obtained and set via the [`Targets.MolRotation`](@ref) and [`Targets.SetMolRotation`](@ref) methods. +The orientation of the molecule can be obtained and set via the [`MolRotation`](@ref) and [`SetMolRotation`](@ref) methods. ```@docs Targets.MolRotation diff --git a/docs/src/manual2_lasers.md b/docs/src/manual2_lasers.md index 274cbd9..1673f5a 100644 --- a/docs/src/manual2_lasers.md +++ b/docs/src/manual2_lasers.md @@ -13,6 +13,9 @@ Pages = ["manual2_lasers.md"] Depth = 3 ``` +```@meta +CurrentModule = SemiclassicalSFI.Lasers +``` ```@setup manual_lasers using SemiclassicalSFI @@ -21,43 +24,157 @@ using Plots pyplot() ``` + +## Basic Properties of Monochromatic Lasers + +Currently the monochromatic lasers implemented in the library include +[`Cos4Laser`](@ref), [`Cos2Laser`](@ref), [`GaussianLaser`](@ref) and [`TrapezoidalLaser`](@ref). + +The available properties of the laser fields are listed below. +To obtain a property of the laser field, invoke the property as a method and pass the laser object as an argument. The following shows an example. + +```@repl manual_lasers +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) +LaserA0(l) +Ax = LaserAx(l) +Ax(0.0) +``` + +| |[`Cos4Laser`](@ref) | [`Cos2Laser`](@ref) | [`GaussianLaser`](@ref) | [`TrapezoidalLaser`](@ref) | +|:--------------|:-:|:-:|:-:|:-:| +|`PeakInt` | ✔ | ✔ | ✔ | ✔ | +|`WaveLen` | ✔ | ✔ | ✔ | ✔ | +|`CycNum` | ✔ | ✔ | | | +|`SpreadCycNum` | | | ✔ | | +|`SpreadDuration`| | | ✔ | | +|`FWHM_Duration`| | | ✔ | | +|`CycNumTotal` | | | | ✔ | +|`CycNumTurnOn` | | | | ✔ | +|`CycNumTurnOff`| | | | ✔ | +|`CycNumConst` | | | | ✔ | +|`Ellipticity` | ✔ | ✔ | ✔ | ✔ | +|`Azimuth` | ✔ | ✔ | ✔ | ✔ | +|`AngFreq` | ✔ | ✔ | ✔ | ✔ | +|`Period` | ✔ | ✔ | ✔ | ✔ | +|`CEP` | ✔ | ✔ | ✔ | ✔ | +|`TimeShift` | ✔ | ✔ | ✔ | ✔ | +|`LaserF0` | ✔ | ✔ | ✔ | ✔ | +|`LaserA0` | ✔ | ✔ | ✔ | ✔ | +|`LaserFx` | ✔ | ✔ | ✔ | ✔ | +|`LaserFy` | ✔ | ✔ | ✔ | ✔ | +|`LaserAx` | ✔ | ✔ | ✔ | ✔ | +|`LaserAy` | ✔ | ✔ | ✔ | ✔ | + +### Ellipticity + +```@setup manual_lasers +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0) +F0 = LaserF0(l) +Fx = LaserFx(l) +Fy = LaserFy(l) +t = -400:1:400 +Fxt = Fx.(t)/F0 +Fyt = Fy.(t)/F0 +color = RGB(0/255,154/255,250/255) +color_trans = RGBA(0/255,154/255,250/255,0.3) +f1=plot(t,Fxt,Fyt, label="ε=0.0", color=color) +plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) +plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) +plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) +plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") + +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0.5) +F0 = LaserF0(l) +Fx = LaserFx(l) +Fy = LaserFy(l) +t = -400:1:400 +Fxt = Fx.(t)/F0 +Fyt = Fy.(t)/F0 +color = RGB(255/255,127/255,24/255) +color_trans = RGBA(255/255,127/255,24/255,0.3) +f2=plot(t,Fxt,Fyt, label="ε=0.5", color=color) +plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) +plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) +plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) +plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") + +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=1.0) +F0 = LaserF0(l) +Fx = LaserFx(l) +Fy = LaserFy(l) +t = -400:1:400 +Fxt = Fx.(t)/F0 +Fyt = Fy.(t)/F0 +color = RGB(44/255,160/255,44/255) +color_trans = RGBA(44/255,160/255,44/255,0.3) +f3=plot(t,Fxt,Fyt, label="ε=1.0", color=color) +plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) +plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) +plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) +plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") + +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=-1.0) +F0 = LaserF0(l) +Fx = LaserFx(l) +Fy = LaserFy(l) +t = -400:1:400 +Fxt = Fx.(t)/F0 +Fyt = Fy.(t)/F0 +color = RGB(214/255,39/255,40/255) +color_trans = RGBA(214/255,39/255,40/255,0.3) +f4=plot(t,Fxt,Fyt, label="ε=-1.0", color=color) +plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) +plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) +plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) +plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") + +f=plot(f1,f2,f3,f4, layout=(2,2), size=(1000,800), fmt=:svg) +savefig("./manual2_lasers_ellip.svg") +``` +![manual2_lasers_ellip.svg](manual2_lasers_ellip.svg) + ## Cos⁴-envelope Laser -A [`Lasers.Cos4Laser`](@ref) has a cos⁴-shaped-envelope: +A [`Cos4Laser`](@ref) has a cos⁴-shaped-envelope: ```math f_{\mathrm{env}}(t) = \begin{cases} - \cos^4{\left[ \omega (t-t_0)/2N \right]}, & -NT/2 \leq t-t_0 \leq NT/2, \\ + \cos^4{\left[ \omega (t-t_0)/2N \right]}, & -NT/2 \leq t-t_0 \leq NT/2, \\ 0, & \mathrm{otherwise,} \\ \end{cases} ``` where ``\omega`` is the angular frequency of the laser field, ``N`` is the cycle number, ``T`` the period, and ``t_0`` denotes the peak time (corresponding to the `time_shift` in the constructor method). -For the detailed usage, cf. the documentation of [`Lasers.Cos4Laser`](@ref). +For the detailed usage, cf. the documentation of [`Cos4Laser`](@ref). ```@docs Lasers.Cos4Laser ``` -The following shows an example of [`Lasers.Cos4Laser`](@ref) and its envelope shape. +The following shows an example of [`Cos4Laser`](@ref) and its envelope shape. ```@repl manual_lasers Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) ``` ```@example manual_lasers -t = -600:1:600 # hide -l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) # hide -plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide -plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide -plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) # hide -plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-600,600), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) # hide +t = -600:1:600 +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) +plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) +plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) +plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-600,600), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) +savefig("./manual2_lasers_env_cos4.svg") ``` - +![manual2_lasers_env_cos4.svg](manual2_lasers_env_cos4.svg) ## Cos²-envelope Laser -A [`Lasers.Cos2Laser`](@ref) has a cos²-shaped-envelope, similiar with the `Cos4Laser`: +A [`Cos2Laser`](@ref) has a cos²-shaped-envelope, similiar with the `Cos4Laser`: ```math f_{\mathrm{env}}(t) = \begin{cases} @@ -66,43 +183,45 @@ f_{\mathrm{env}}(t) = \end{cases} ``` -For the detailed usage, cf. the documentation of [`Lasers.Cos2Laser`](@ref). +For the detailed usage, cf. the documentation of [`Cos2Laser`](@ref). ```@docs Lasers.Cos2Laser ``` -The following shows an example of [`Lasers.Cos2Laser`](@ref) and its envelope shape. +The following shows an example of [`Cos2Laser`](@ref) and its envelope shape. ```@repl manual_lasers Cos2Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) ``` -```@example manual_lasers -t = -600:1:600 # hide -l = Cos2Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) # hide -plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide -plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide -plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) # hide -plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-600,600), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) # hide +```@setup manual_lasers +t = -600:1:600 +l = Cos2Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) +plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) +plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) +plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-600,600), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) +savefig("./manual2_lasers_env_cos2.svg") ``` +![manual2_lasers_env_cos2.svg](manual2_lasers_env_cos2.svg) ## Gaussian-envelope Laser -A [`Lasers.GaussianLaser`](@ref) has a Gaussian-shaped-envelope: +A [`GaussianLaser`](@ref) has a Gaussian-shaped-envelope: ```math f_{\mathrm{env}}(t) = \exp{\left[ -(t-t_0)^2/\sigma^2 \right]} = \exp{\left[ -8\ln{2}(t-t_0)^2/\tau_{\mathrm{FWHM}}^2 \right]}, ``` where ``\sigma`` is the temporal width of the laser (relating to the `spread_duration` in the constructor method) and ``\tau_{\mathrm{FWHM}}=2\sqrt{2\ln{2}}\sigma`` denotes the laser's temporal FWHM (Full-Width at Half Maximum). -For the detailed usage, cf. the documentation of [`Lasers.GaussianLaser`](@ref). +For the detailed usage, cf. the documentation of [`GaussianLaser`](@ref). ```@docs Lasers.GaussianLaser ``` -An example of [`Lasers.GaussianLaser`](@ref) and its envelope shape are shown as follows. +An example of [`GaussianLaser`](@ref) and its envelope shape are shown as follows. ```@repl manual_lasers GaussianLaser(peak_int=1e14, wave_len=800.0, FWHM_duration=1103.2, ellip=0) @@ -115,12 +234,14 @@ plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) # hide plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-1000,1000), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) # hide +savefig("./manual2_lasers_env_gaussian.svg") ``` +![manual2_lasers_env_gaussian.svg](manual2_lasers_env_gaussian.svg) ## Trapezoidal-envelope Laser -A [`Lasers.TrapezoidalLaser`](@ref) has a trapezoidal-shaped-envelope: +A [`TrapezoidalLaser`](@ref) has a trapezoidal-shaped-envelope: ```math f_{\mathrm{env}}(t) = \begin{cases} @@ -134,15 +255,15 @@ f_{\mathrm{env}}(t) = & \mathrm{otherwise.} \end{cases} ``` -where ``N_{\mathrm{on}}, N_{\mathrm{const}}, N_{\mathrm{off}}`` are cycle numbers during the turn-on, constant, and turn-off stages. *Note that for the `TrapezoidalLaser`, the ``t_0`` denotes the time of rise instead of time of peak, in contrast to the previous lasers.* +where ``N_{\mathrm{on}}, N_{\mathrm{const}}, N_{\mathrm{off}}`` are cycle numbers during the turn-on, constant, and turn-off stages. Note that for the `TrapezoidalLaser`, the ``t_0`` denotes the *time of rise* instead of time of peak, in contrast to the previous lasers. -For the detailed usage, cf. the documentation of [`Lasers.TrapezoidalLaser`](@ref). +For the detailed usage, cf. the documentation of [`TrapezoidalLaser`](@ref). ```@docs Lasers.TrapezoidalLaser ``` -In the following is an example of [`Lasers.TrapezoidalLaser`](@ref) and its envelope shape. +In the following is an example of [`TrapezoidalLaser`](@ref) and its envelope shape. ```@repl manual_lasers l = TrapezoidalLaser( @@ -158,5 +279,7 @@ plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) # hide plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-600,600), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) # hide +savefig("./manual2_lasers_env_trapezoidal.svg") ``` +![manual2_lasers_env_trapezoidal.svg](manual2_lasers_env_trapezoidal.svg) From 96d899dd4e807d0524a8673f02994984c4bc2d42 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Wed, 28 Jun 2023 01:12:55 +0800 Subject: [PATCH 21/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/src/index.md | 4 +- docs/src/manual1_targets.md | 2 +- docs/src/manual2_lasers.md | 144 ++++++++++++++++++++++--- docs/src/theory1_initial_conditions.md | 42 ++++---- 4 files changed, 153 insertions(+), 39 deletions(-) diff --git a/docs/src/index.md b/docs/src/index.md index 0e5a816..b606dbd 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -70,7 +70,7 @@ Pkg.test("SemiclassicalSFI") # (@v1.8) pkg> add package_name@1.0 ``` - It is shown that *OrdinaryDiffEq@6.51* and *DiffEqGPU@1.26* runs well on Windows 10 and Manjaro Linux. + It is shown that *OrdinaryDiffEq@6.51* and *DiffEqGPU@1.26* runs well on Windows 10 (10.0.19044) and Manjaro Linux (?). ### Configuring Python and pyscf @@ -93,7 +93,7 @@ $ pip3 install pyscf ## Contributors - [Mingyu Zhu](https://github.com/TheStarAlight) @ ECNU -- Hongcheng Ni @ ECNU +- [Hongcheng Ni](https://faculty.ecnu.edu.cn/_s29/nhc_en/main.psp) @ ECNU ## License diff --git a/docs/src/manual1_targets.md b/docs/src/manual1_targets.md index 37b5eb1..1f34fdd 100644 --- a/docs/src/manual1_targets.md +++ b/docs/src/manual1_targets.md @@ -85,7 +85,7 @@ The `Molecule` object can be initialized either by providing necessary informati Targets.Molecule ``` -The molecule object, after modification, can be manually saved to a HDF5 file via [`MolSaveDataAs`](@ref). +The `Molecule` object, after modification, can be manually saved to a HDF5 file via [`MolSaveDataAs`](@ref). ```@docs Targets.MolSaveDataAs diff --git a/docs/src/manual2_lasers.md b/docs/src/manual2_lasers.md index 1673f5a..fc8dabf 100644 --- a/docs/src/manual2_lasers.md +++ b/docs/src/manual2_lasers.md @@ -27,6 +27,16 @@ pyplot() ## Basic Properties of Monochromatic Lasers +A monochromatic laser is composed of the carrier wave ``\cos{(\omega t+\phi)}`` and the envelope ``f_{\mathrm{env}}(t)``. +Given the amplitude of the vector potential ``A_0``, the time-dependent vector potential of the laser, +which we assume to propagate in ``z`` direction and have ``x`` axis as the principle axis of polarization, reads +```math +\bm{A}(t) = A_0 f_{\mathrm{env}}(t) \cos{(\omega t+\phi)} \left( \bm{e}_x + \varepsilon \bm{e}_y \right), +``` +where ``\varepsilon`` is the ellipticity. + +### List of Available Properties + Currently the monochromatic lasers implemented in the library include [`Cos4Laser`](@ref), [`Cos2Laser`](@ref), [`GaussianLaser`](@ref) and [`TrapezoidalLaser`](@ref). @@ -67,6 +77,9 @@ Ax(0.0) ### Ellipticity +The ellipticity ``\varepsilon`` defines the polarization type of the laser field. +For special cases, `0` indicates linear polarization and `±1` indicates circular polarization. The electric field rotates clockwise for positive ellipticities and counter-clockwise for negative ones. + ```@setup manual_lasers l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0) F0 = LaserF0(l) @@ -137,6 +150,107 @@ savefig("./manual2_lasers_ellip.svg") ``` ![manual2_lasers_ellip.svg](manual2_lasers_ellip.svg) + +### Azimuth of Principle Axis + +The azimuth angle ``\varphi`` of the principle axis defines a clockwise rotation of the laser field in the polarization plane. + +```@setup manual_lasers +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, azi=0π) +F0 = LaserF0(l) +Fx = LaserFx(l) +Fy = LaserFy(l) +t = -400:1:400 +Fxt = Fx.(t)/F0 +Fyt = Fy.(t)/F0 +color = RGB(0/255,154/255,250/255) +color_trans = RGBA(0/255,154/255,250/255,0.3) +f1=plot(t,Fxt,Fyt, label="azi=0", color=color) +plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) +plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) +plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) +plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") + +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, azi=π/6) +F0 = LaserF0(l) +Fx = LaserFx(l) +Fy = LaserFy(l) +t = -400:1:400 +Fxt = Fx.(t)/F0 +Fyt = Fy.(t)/F0 +color = RGB(255/255,127/255,24/255) +color_trans = RGBA(255/255,127/255,24/255,0.3) +f2=plot(t,Fxt,Fyt, label="azi=π/6 (30°)", color=color) +plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) +plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) +plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) +plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") + +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, azi=π/3) +F0 = LaserF0(l) +Fx = LaserFx(l) +Fy = LaserFy(l) +t = -400:1:400 +Fxt = Fx.(t)/F0 +Fyt = Fy.(t)/F0 +color = RGB(44/255,160/255,44/255) +color_trans = RGBA(44/255,160/255,44/255,0.3) +f3=plot(t,Fxt,Fyt, label="azi=π/3 (60°)", color=color) +plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) +plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) +plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) +plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") + +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, azi=π/2) +F0 = LaserF0(l) +Fx = LaserFx(l) +Fy = LaserFy(l) +t = -400:1:400 +Fxt = Fx.(t)/F0 +Fyt = Fy.(t)/F0 +color = RGB(214/255,39/255,40/255) +color_trans = RGBA(214/255,39/255,40/255,0.3) +f4=plot(t,Fxt,Fyt, label="azi=π/2 (90°)", color=color) +plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) +plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) +plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) +plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") + +f=plot(f1,f2,f3,f4, layout=(2,2), size=(1000,800), fmt=:svg) +savefig("./manual2_lasers_azimuth.svg") +``` +![manual2_lasers_azimuth.svg](manual2_lasers_azimuth.svg) + + +### Carrier-Envelope-Phase (CEP) + +The carrier-envelope-phase (CEP) ``\phi`` is the difference between the optical phase of the carrier wave and the envelope position. For few-cycle laser pulses, the influence of the CEP to the laser-matter interaction becomes significant. + +```@setup manual_lasers +t = -400:1:400 +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, cep=0) +plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.1, label=:none) +plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.1, label=:none) + +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, cep=0) +plot!(t, LaserAx(l).(t) ./ LaserA0(l), label="CEP=0", color=RGB(64/255,183/255,173/255)) +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, cep=π/3) +plot!(t, LaserAx(l).(t) ./ LaserA0(l), label="CEP=π/3", color=RGB(52/255,143/255,167/255)) +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, cep=2π/3) +plot!(t, LaserAx(l).(t) ./ LaserA0(l), label="CEP=2π/3", color=RGB(55/255,101/255,158/255)) +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, cep=π) +plot!(t, LaserAx(l).(t) ./ LaserA0(l), label="CEP=π", color=RGB(65/255,61/255,163/255)) + +f=plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-300,300), ylim=(-1.05,1.05), size=(500,400), framestyle=:box, fmt=:svg) +savefig("./manual2_lasers_cep.svg") +``` +![manual2_lasers_cep.svg](manual2_lasers_cep.svg) + + ## Cos⁴-envelope Laser A [`Cos4Laser`](@ref) has a cos⁴-shaped-envelope: @@ -161,7 +275,7 @@ The following shows an example of [`Cos4Laser`](@ref) and its envelope shape. Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) ``` -```@example manual_lasers +```@setup manual_lasers t = -600:1:600 l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) @@ -227,13 +341,13 @@ An example of [`GaussianLaser`](@ref) and its envelope shape are shown as follow GaussianLaser(peak_int=1e14, wave_len=800.0, FWHM_duration=1103.2, ellip=0) ``` -```@example manual_lasers -t = -1000:1:1000 # hide -l = GaussianLaser(peak_int=1e14, wave_len=800.0, FWHM_duration=1103.2, ellip=0) # hide -plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide -plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide -plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) # hide -plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-1000,1000), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) # hide +```@setup manual_lasers +t = -1000:1:1000 +l = GaussianLaser(peak_int=1e14, wave_len=800.0, FWHM_duration=1103.2, ellip=0) +plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) +plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) +plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-1000,1000), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) savefig("./manual2_lasers_env_gaussian.svg") ``` ![manual2_lasers_env_gaussian.svg](manual2_lasers_env_gaussian.svg) @@ -272,13 +386,13 @@ l = TrapezoidalLaser( ellip=0, t_shift=-551.6) ``` -```@example manual_lasers -t = -600:1:600 # hide -l = TrapezoidalLaser(peak_int=1e14, wave_len=800.0, cyc_num_turn_on=3, cyc_num_turn_off=3, cyc_num_const=4, ellip=0, t_shift=-551.6) # hide -plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide -plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) # hide -plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) # hide -plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-600,600), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) # hide +```@setup manual_lasers +t = -600:1:600 +l = TrapezoidalLaser(peak_int=1e14, wave_len=800.0, cyc_num_turn_on=3, cyc_num_turn_off=3, cyc_num_const=4, ellip=0, t_shift=-551.6) +plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) +plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) +plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-600,600), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) savefig("./manual2_lasers_env_trapezoidal.svg") ``` ![manual2_lasers_env_trapezoidal.svg](manual2_lasers_env_trapezoidal.svg) diff --git a/docs/src/theory1_initial_conditions.md b/docs/src/theory1_initial_conditions.md index eb33716..ba8d135 100644 --- a/docs/src/theory1_initial_conditions.md +++ b/docs/src/theory1_initial_conditions.md @@ -41,42 +41,42 @@ M_{\bm{p}} = \braket{ \Psi^{\mathrm{V}}_{\bm{p}} | U_{\mathrm{f}}(t_{\mathrm{f}} ``` where the Volkov state under the LG is the product of a plane wave and a phase factor: ```math -\ket{ \Psi^{\mathrm{V}}_{\bm{p}} } = \ket{ \bm{p}+\bm{A}(t) } \mathrm{e}^{-\mathrm{i}S_{\bm{p}}(t)}, +\ket{ \Psi^{\mathrm{V}}_{\bm{p}} } = \ket{ \bm{p}+\bm{A}(t) } \mathrm{e}^{\mathrm{i}S_{\bm{p}}(t)}, ``` and the phase has the expression: ```math -S_{\bm{p}}(t) = \int^{t} \frac12 [\bm{p}+\bm{A}(\tau)]^2 \mathrm{d}\tau. +S_{\bm{p}}(t) = - \int^{t} \frac12 [\bm{p}+\bm{A}(\tau)]^2 \mathrm{d}\tau. ``` In this way the ``M_{\bm{p}}`` is expressed as ```math -M_{\bm{p}} = -\mathrm{i} \int_{t_{\mathrm{i}}}^{t_{\mathrm{f}}} \braket{ \bm{p}+\bm{A}(\tau) | \bm{F}(\tau)\cdot\bm{r} | \psi_0 } \mathrm{e}^{\mathrm{i}\tilde{S}_{\bm{p}}(\tau)} \mathrm{d}\tau, +M_{\bm{p}} = -\mathrm{i} \int_{t_{\mathrm{i}}}^{t_{\mathrm{f}}} \braket{ \bm{p}+\bm{A}(\tau) | \bm{F}(\tau)\cdot\bm{r} | \psi_0 } \mathrm{e}^{-\mathrm{i}\tilde{S}_{\bm{p}}(\tau)} \mathrm{d}\tau, ``` -and we note that here we have extracted the phase factor of ``\ket{\Psi_0}`` and combined it with the former ``\mathrm{e}^{\mathrm{i}S_{\bm{p}}(t)}``, giving +and we note that here we have extracted the phase factor of ``\ket{\Psi_0}`` and combined it with the former ``\mathrm{e}^{-\mathrm{i}S_{\bm{p}}(t)}``, giving ```math -\tilde{S}_{\bm{p}}(t) = \int^{t} \left[ \frac12 [\bm{p}+\bm{A}(\tau)]^2 + I_{\mathrm{p}} \right] \mathrm{d}\tau. +\tilde{S}_{\bm{p}}(t) = - \int^{t} \left[ \frac12 [\bm{p}+\bm{A}(\tau)]^2 + I_{\mathrm{p}} \right] \mathrm{d}\tau. ``` -Utilizing the saddle-point approximation (SPA) would give a more consise expression of ``M_{\bm{p}}``. +An additional saddle-point approximation facilitates preparation of initial conditions of the electron trajectories in closed analytical forms. The variation of ``\tilde{S}_{\bm{p}}(t)`` is much more sensitive than that of ``\braket{ \bm{p}+\bm{A}(t) | \bm{F}(t)\cdot\bm{r} | \psi_0 }`` as ``t`` varies, which leads to a fact that the whole integrand in our latest expression of ``M_{\bm{p}}`` oscillates in its complex phase and its values cancel out each other in most cases, except when the variation of the phase ``\tilde{S}_{\bm{p}}(t)`` becomes stable, i.e., at the saddle points of ``\tilde{S}_{\bm{p}}(t)``. The saddle points ``t_{\mathrm{s}}=t_{\mathrm{r}}+\mathrm{i}t_{\mathrm{i}}`` are the zeroes of the derivative of the complex function ``\tilde{S}_{\bm{p}}(t)``, which satisfy ```math -\partial_t \tilde{S}_{\bm{p}}(t) |_{t=t_{\mathrm{s}}} = \frac12 [\bm{p}+\bm{A}(t_{\mathrm{s}})]^2 + I_{\mathrm{p}} = 0. +-\partial_t \tilde{S}_{\bm{p}}(t) |_{t=t_{\mathrm{s}}} = \frac12 [\bm{p}+\bm{A}(t_{\mathrm{s}})]^2 + I_{\mathrm{p}} = 0. ``` The integral can be approximated by a summation over the saddle points: ```math -M_{\bm{p}} \approx \sum_{t_{\mathrm{s}}} P_{\bm{p}}(t_{\mathrm{s}}) \mathrm{e}^{\mathrm{i}\tilde{S}_{\bm{p}}(t_{\mathrm{s}})}, +M_{\bm{p}} \approx \sum_{t_{\mathrm{s}}} P_{\bm{p}}(t_{\mathrm{s}}) \mathrm{e}^{-\mathrm{i}\tilde{S}_{\bm{p}}(t_{\mathrm{s}})}, ``` where ``P_{\bm{p}}(t_{\mathrm{s}})`` denotes the prefactor. -Here we use a modified version of SFA which takes account of the Coulomb potential [^Kjeldsen_2006] [^Milosevic_2006], which gives the prefactor +Here we use a modified version of SFA which takes account of the Coulomb tail [^Kjeldsen_2006] [^Milosevic_2006], which gives the prefactor ```math P_{\bm{p}}(t_{\mathrm{s}}) = \{ [\bm{p}+\bm{A}(t_{\mathrm{s}})] \cdot \bm{F}(t_{\mathrm{s}}) \}^{-\alpha/2}, ``` -where ``\alpha = 1+Z/\sqrt{2I_{\mathrm{p}}}``. +where ``\alpha = 1+Z/\sqrt{2I_{\mathrm{p}}}``, and ``Z`` is the asymptotic charge of the nucleus. The phase ``\tilde{S}_{\bm{p}}(t_{\mathrm{s}})`` is obtained by solving the integral ```math \begin{aligned} \tilde{S}_{\bm{p}}(t_{\mathrm{s}}) - &= \int_{-\infty}^{t_{\mathrm{s}}} \left[ \frac12 [\bm{p}+\bm{A}(\tau)]^2 + I_{\mathrm{p}} \right] \mathrm{d}\tau \\ - &= \left( -\int_{t_{\mathrm{s}}}^{t_{\mathrm{r}}} -\int_{t_{\mathrm{r}}}^{\infty} \right) \left[ \frac12 [\bm{p}+\bm{A}(\tau)]^2 + I_{\mathrm{p}} \right] \mathrm{d}\tau \\ + &= \int_{t_{\mathrm{s}}}^{\infty} \left[ \frac12 [\bm{p}+\bm{A}(\tau)]^2 + I_{\mathrm{p}} \right] \mathrm{d}\tau \\ + &= \left( \int_{t_{\mathrm{s}}}^{t_{\mathrm{r}}} + \int_{t_{\mathrm{r}}}^{\infty} \right) \left[ \frac12 [\bm{p}+\bm{A}(\tau)]^2 + I_{\mathrm{p}} \right] \mathrm{d}\tau \\ &= \Phi_{\mathrm{tun}} + \Phi_{\mathrm{traj}}, \end{aligned} ``` @@ -86,7 +86,7 @@ The SFA provides the final momentum distribution, while the trajectory simulatio To utilize the SFA to give initial conditions, we suppose that the classical electron is ejected at time ``t_{\mathrm{r}}`` at tunneling exit ``\bm{r}_0`` with momentum ``\bm{k}_0``. The initial momentum ``\bm{k}_0``, neglecting the Coulomb potential, is related to the final momentum ``\bm{p}`` through ```math -\bm{p} = \bm{k}_0 + \int_{t_{\mathrm{r}}}^{\infty} \bm{F}(\tau) \mathrm{d}\tau = \bm{k}_0 - \bm{A}(t_{\mathrm{r}}). +\bm{p} = \bm{k}_0 - \int_{t_{\mathrm{r}}}^{\infty} \bm{F}(\tau) \mathrm{d}\tau = \bm{k}_0 - \bm{A}(t_{\mathrm{r}}). ``` The initial position ``\bm{r}_0``, i.e., the tunneling exit, is found by constructing a quantum tunneling trajectory. The beginning of the trajectory, i.e., the tunneling entrance, has a real part of zero; the electron tunnels through the barrier during the time interval ``t_{\mathrm{s}}`` to ``t_{\mathrm{r}}`` and emerges as a classical electron at the tunneling exit with real position and momentum. @@ -96,7 +96,7 @@ In this way we obtain the expression of the initial position: ``` The probablity density (in the final momentum space) carried by the electron sample is ```math -\mathrm{d}W/\mathrm{d}\bm{p} = \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp(-2\ \mathrm{Im}\ \Phi_{\mathrm{tun}}). +\mathrm{d}W/\mathrm{d}\bm{p} = \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp(2\ \mathrm{Im}\ \Phi_{\mathrm{tun}}). ``` [^Popruzhenko_2014]: S. V. Popruzhenko, Keldysh Theory of Strong Field Ionization: History, Applications, Difficulties and Perspectives. *J. Phys. B: At. Mol. Opt. Phys.* **47**, 204001 (2014). DOI:[10.1088/0953-4075/47/20/204001](https://dx.doi.org/10.1088/0953-4075/47/20/204001) @@ -106,7 +106,7 @@ The probablity density (in the final momentum space) carried by the electron sam ## SFA with Adiabatic Expansion (SFA-AE) -For small Keldysh parameter ``\gamma``, the non-adiabatic effect is not significant, thus an adiabatic expansion scheme can be carried out to develop a modified theory based on the SFA, which is named after the SFA with adiabatic expansion (SFA-AE) [^Ni_2018]. It partially includes the non-adiabatic effect and is competent to give similar results compared with that given by the SFA under small Keldysh parameters. +For small Keldysh parameter ``\gamma``, the non-adiabatic effect is not significant, thus an adiabatic expansion scheme can be carried out to develop a modified theory based on the SFA, which is named after the SFA with adiabatic expansion (SFA-AE) [^Ni_2018]. It includes the non-adiabatic effect to a large extent and is capable of giving similar results compared with that given by the SFA under small Keldysh parameters. The SFA-AE is applicable when the Keldysh parameter is small or the non-adiabatic effect is insignificant, and we recall that in the SFA there is a corresponding quantity ``t_{\mathrm{i}}`` which quantifies the non-adiabacity of tunneling. For small ``t_{\mathrm{i}}``, we expand the vector potential ``\bm{A}(t_{\mathrm{r}} + \mathrm{i}t_{\mathrm{i}})`` at ``t_{\mathrm{r}}``, up to the second order of ``t_{\mathrm{i}}``: @@ -124,21 +124,21 @@ t_{\mathrm{i}} = \sqrt{\frac{k^2(t_{\mathrm{r}})+2I_{\mathrm{p}}}{F^2(t_{\mathrm The ``\mathrm{Im}\ \Phi_{\mathrm{tun}}`` related to the ionization rate, in the SFA-AE, is ```math -\mathrm{Im}\ \Phi_{\mathrm{tun}} \approx -\frac13 \sqrt{\frac{[k^2(t_{\mathrm{r}})+2I_{\mathrm{p}}]^3}{F^2(t_{\mathrm{r}})-\bm{k}(t_{\mathrm{r}}) \cdot \bm{F}'(t_{\mathrm{r}})}}, +\mathrm{Im}\ \Phi_{\mathrm{tun}} \approx -\frac13 \frac{[k^2(t_{\mathrm{r}})+2I_{\mathrm{p}}]^{3/2}}{\sqrt{F^2(t_{\mathrm{r}})-\bm{k}(t_{\mathrm{r}}) \cdot \bm{F}'(t_{\mathrm{r}})}}, ``` and we obtain ```math \begin{aligned} \mathrm{d}W/\mathrm{d}\bm{p} - &= \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp(-2\ \mathrm{Im}\ \Phi_{\mathrm{tun}}) \\ - &= \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp \left[ -\frac23 \sqrt{\frac{[k_\perp^2+2I_{\mathrm{p}}]^3}{F^2-\bm{k}_\perp \cdot \bm{F}'}} \right], + &= \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp(2\ \mathrm{Im}\ \Phi_{\mathrm{tun}}) \\ + &= \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp \left[ -\frac23 \frac{(k_\perp^2+2I_{\mathrm{p}})^{3/2}}{\sqrt{F^2-\bm{k}_\perp \cdot \bm{F}'}} \right], \end{aligned} ``` where the ``\bm{k}_{\perp}`` denotes the transverse momentum at the tunneling exit, which is actually equivalent to ``\bm{k}(t_{\mathrm{r}})`` in the SFA-AE because the above saddle-point equation requires ``\bm{k}(t_{\mathrm{r}}) \cdot \bm{F}(t_{\mathrm{r}}) = 0``. We note that the initial momentum, ``\bm{k}_0``, is exactly ``\bm{k}_{\perp}``. The initial position has the expression ```math -\bm{r}_0 = \mathrm{Im} \int_{0}^{t_{\mathrm{i}}} \bm{A}(t_{\mathrm{r}}+\mathrm{i}\tau) \mathrm{d}\tau = \frac{\bm{F}}{2} \frac{k_\perp^2+2I_{\mathrm{p}}}{F^2-\bm{k}_\perp \cdot \bm{F}'}. +\bm{r}_0 = \mathrm{Im} \int_{0}^{t_{\mathrm{i}}} \bm{A}(t_{\mathrm{r}}+\mathrm{i}\tau) \mathrm{d}\tau = -\frac{\bm{F}}{2} \frac{k_\perp^2+2I_{\mathrm{p}}}{F^2-\bm{k}_\perp \cdot \bm{F}'}. ``` [^Ni_2018]: H. Ni *et al.*, Tunneling Criteria and a Nonadiabatic Term for Strong-Field Ionization. *Phys. Rev. A* **98**, 013411 (2018). DOI:[10.1103/PhysRevA.98.013411](https://dx.doi.org/10.1103/PhysRevA.98.013411) @@ -156,7 +156,7 @@ Substuting it into the expressions of SFA-AE yields the ADK rate ``` and the tunneling exit position ```math -\bm{r}_0 = \mathrm{Im} \int_{0}^{t_{\mathrm{i}}} \bm{A}(t_{\mathrm{r}}+\mathrm{i}\tau) \mathrm{d}\tau = \frac{\bm{F}}{2} \frac{k_\perp^2+2I_{\mathrm{p}}}{F^2}. +\bm{r}_0 = \mathrm{Im} \int_{0}^{t_{\mathrm{i}}} \bm{A}(t_{\mathrm{r}}+\mathrm{i}\tau) \mathrm{d}\tau = -\frac{\bm{F}}{2} \frac{k_\perp^2+2I_{\mathrm{p}}}{F^2}. ``` [^Ammosov_1986]: M. V. Ammosov *et al.*, Tunnel Ionization of Complex Atoms and of Atomic Ions in an Alternating Electromagnetic Field. *Sov. Phys. JETP* **64**, 1191 (1986). @@ -196,7 +196,7 @@ Q_{l m'} = (-1)^{m'} \sqrt{\frac{(2l+1)(l+|m'|)!}{2(l-|m'|)!}}. To ultilize the MO-ADK theory to provide the initial conditions in the trajectory simulation, we simply adopt the result of the atomic ADK theory: ```math -\bm{r}_0 = \frac{\bm{F}}{2} \frac{k_\perp^2+2I_{\mathrm{p}}}{F^2}. +\bm{r}_0 = -\frac{\bm{F}}{2} \frac{k_\perp^2+2I_{\mathrm{p}}}{F^2}. ``` As for the ionization probability, we include the influence of the initial kinetic energy ``k_\perp^2/2`` by replacing the ``\kappa=\sqrt{2I_{\mathrm{p}}}`` with ``\kappa'(k_\perp)=\sqrt{2I_{\mathrm{p}}+k_\perp^2}`` in the exponential term of the ionization probability in the MO-ADK theory, giving ```math From b3b51cf8a0235460a7f5ea28934f4cbab9d58da4 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Wed, 28 Jun 2023 13:09:55 +0800 Subject: [PATCH 22/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/src/theory1_initial_conditions.md | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/docs/src/theory1_initial_conditions.md b/docs/src/theory1_initial_conditions.md index ba8d135..496bdfc 100644 --- a/docs/src/theory1_initial_conditions.md +++ b/docs/src/theory1_initial_conditions.md @@ -28,16 +28,16 @@ H = \frac12 \bm{p}^2 + V(\bm{r}) + \bm{F}(t)\cdot\bm{r}. ``` Denoting ``\ket{\Psi_0} = \ket{\psi_0} \mathrm{e}^{\mathrm{i}I_{\mathrm{p}}t}`` as the unperturbed initial state with ionization potential of ``I_{\mathrm{p}}``, ``\ket{\Psi_{\bm{p}}}`` as the continuum state of momentum ``\bm{p}``, and ```math -U(t_{\mathrm{f}},t_{\mathrm{i}}) = \exp \left[ -\mathrm{i} \int_{t_{\mathrm{i}}}^{t_{\mathrm{f}}} H(\tau) \mathrm{d}\tau \right] +U(t_{\mathrm{f}},t_0) = \exp \left[ -\mathrm{i} \int_{t_0}^{t_{\mathrm{f}}} H(\tau) \mathrm{d}\tau \right] ``` -the time-evolution operator, the transition amplitude between the initial state and the final state of momentum ``\bm{p}`` is written as +the time-evolution operator, the transition amplitude between the initial state (at ``t_0``) and the final state of momentum ``\bm{p}`` (at ``t_{\mathrm{f}}``) is written as ```math -M_{\bm{p}} = \braket{ \Psi_{\bm{p}} | U(t_{\mathrm{f}},t_{\mathrm{i}}) | \Psi_0 }. +M_{\bm{p}} = \braket{ \Psi_{\bm{p}} | U(t_{\mathrm{f}},t_0) | \Psi_0 }. ``` Here lies the key idea of SFA: when the influence of the Coulomb field to the ionized electrons is weak compared with that of the external laser field, we may neglect the influence of the Coulomb field in the expression of ``M_{\bm{p}}`` by replacing the time-evolution operator with a Coulomb-free one ``U_{\mathrm{f}}``, and meanwhile replacing the continuum state with the Volkov state ``\ket{\Psi^{\mathrm{V}}_{\bm{p}}}`` which represents a free electron evolving under the same laser field: ```math -M_{\bm{p}} = \braket{ \Psi^{\mathrm{V}}_{\bm{p}} | U_{\mathrm{f}}(t_{\mathrm{f}},t_{\mathrm{i}}) | \Psi_0 }, +M_{\bm{p}} = \braket{ \Psi^{\mathrm{V}}_{\bm{p}} | U_{\mathrm{f}}(t_{\mathrm{f}},t_{\mathrm{0}}) | \Psi_0 }, ``` where the Volkov state under the LG is the product of a plane wave and a phase factor: ```math @@ -49,14 +49,14 @@ S_{\bm{p}}(t) = - \int^{t} \frac12 [\bm{p}+\bm{A}(\tau)]^2 \mathrm{d}\tau. ``` In this way the ``M_{\bm{p}}`` is expressed as ```math -M_{\bm{p}} = -\mathrm{i} \int_{t_{\mathrm{i}}}^{t_{\mathrm{f}}} \braket{ \bm{p}+\bm{A}(\tau) | \bm{F}(\tau)\cdot\bm{r} | \psi_0 } \mathrm{e}^{-\mathrm{i}\tilde{S}_{\bm{p}}(\tau)} \mathrm{d}\tau, +M_{\bm{p}} = -\mathrm{i} \int_{t_{\mathrm{0}}}^{t_{\mathrm{f}}} \braket{ \bm{p}+\bm{A}(\tau) | \bm{F}(\tau)\cdot\bm{r} | \psi_0 } \mathrm{e}^{-\mathrm{i}\tilde{S}_{\bm{p}}(\tau)} \mathrm{d}\tau, ``` and we note that here we have extracted the phase factor of ``\ket{\Psi_0}`` and combined it with the former ``\mathrm{e}^{-\mathrm{i}S_{\bm{p}}(t)}``, giving ```math \tilde{S}_{\bm{p}}(t) = - \int^{t} \left[ \frac12 [\bm{p}+\bm{A}(\tau)]^2 + I_{\mathrm{p}} \right] \mathrm{d}\tau. ``` -An additional saddle-point approximation facilitates preparation of initial conditions of the electron trajectories in closed analytical forms. +An additional saddle-point approximation facilitates preparation of initial conditions of the electron trajectories. The variation of ``\tilde{S}_{\bm{p}}(t)`` is much more sensitive than that of ``\braket{ \bm{p}+\bm{A}(t) | \bm{F}(t)\cdot\bm{r} | \psi_0 }`` as ``t`` varies, which leads to a fact that the whole integrand in our latest expression of ``M_{\bm{p}}`` oscillates in its complex phase and its values cancel out each other in most cases, except when the variation of the phase ``\tilde{S}_{\bm{p}}(t)`` becomes stable, i.e., at the saddle points of ``\tilde{S}_{\bm{p}}(t)``. The saddle points ``t_{\mathrm{s}}=t_{\mathrm{r}}+\mathrm{i}t_{\mathrm{i}}`` are the zeroes of the derivative of the complex function ``\tilde{S}_{\bm{p}}(t)``, which satisfy ```math -\partial_t \tilde{S}_{\bm{p}}(t) |_{t=t_{\mathrm{s}}} = \frac12 [\bm{p}+\bm{A}(t_{\mathrm{s}})]^2 + I_{\mathrm{p}} = 0. From 0bd5b93d412922eedf449ccdc1ea06e26d220945 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Thu, 29 Jun 2023 16:20:59 +0800 Subject: [PATCH 23/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/src/theory1_initial_conditions.md | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/docs/src/theory1_initial_conditions.md b/docs/src/theory1_initial_conditions.md index 496bdfc..91bc678 100644 --- a/docs/src/theory1_initial_conditions.md +++ b/docs/src/theory1_initial_conditions.md @@ -135,6 +135,10 @@ and we obtain \end{aligned} ``` where the ``\bm{k}_{\perp}`` denotes the transverse momentum at the tunneling exit, which is actually equivalent to ``\bm{k}(t_{\mathrm{r}})`` in the SFA-AE because the above saddle-point equation requires ``\bm{k}(t_{\mathrm{r}}) \cdot \bm{F}(t_{\mathrm{r}}) = 0``. We note that the initial momentum, ``\bm{k}_0``, is exactly ``\bm{k}_{\perp}``. +The prefactor ``P_{\bm{p}}(t_{\mathrm{s}})`` which included the Coulomb tail correction, in the SFA-AE, has the expression [^Frolov_2017]: +```math +P_{\bm{p}}(t_{\mathrm{s}}) = \left[ (k_\perp^2+2I_{\mathrm{p}})(F^2-\bm{k}_\perp \cdot \bm{F}) \right]^{-\alpha/2}. +``` The initial position has the expression ```math @@ -142,6 +146,7 @@ The initial position has the expression ``` [^Ni_2018]: H. Ni *et al.*, Tunneling Criteria and a Nonadiabatic Term for Strong-Field Ionization. *Phys. Rev. A* **98**, 013411 (2018). DOI:[10.1103/PhysRevA.98.013411](https://dx.doi.org/10.1103/PhysRevA.98.013411) +[^Frolov_2017]: Frolov *et al.*, Adiabatic-Limit Coulomb Factors for Photoelectron and High-Order-Harmonic Spectra. *Phys. Rev. A* **96**, 023406 (2017). DOI:[10.1103/PhysRevA.96.023406](https://dx.doi.org/10.1103/PhysRevA.96.023406) From 31d3deb332b18616e9c3acb34fc8ec040259c547 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Fri, 30 Jun 2023 10:51:58 +0800 Subject: [PATCH 24/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/make.jl | 5 ++++- src/Targets/MolecularCalculators/PySCFMolecularCalculator.jl | 2 +- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/docs/make.jl b/docs/make.jl index f0e3e03..606032a 100644 --- a/docs/make.jl +++ b/docs/make.jl @@ -13,5 +13,8 @@ makedocs( "Lasers" => "manual2_lasers.md" ] ], - format = Documenter.HTML(edit_link=nothing) + format = Documenter.HTML( + edit_link=nothing, + footer="· *SemiclassicalSFI.jl* Documentation · by *Mingyu Zhu* and other contributors" + ) ) \ No newline at end of file diff --git a/src/Targets/MolecularCalculators/PySCFMolecularCalculator.jl b/src/Targets/MolecularCalculators/PySCFMolecularCalculator.jl index 16e5f49..9792f88 100644 --- a/src/Targets/MolecularCalculators/PySCFMolecularCalculator.jl +++ b/src/Targets/MolecularCalculators/PySCFMolecularCalculator.jl @@ -16,7 +16,7 @@ struct PySCFMolecularCalculator <: MolecularCalculatorBase ``` An interface of molecular calculation using PySCF. -An instance of `PySCFMolecularCalculator` can initialized via the following constructor method: +An instance of `PySCFMolecularCalculator` can be initialized via the following constructor method: ``` PySCFMolecularCalculator(; mol, basis::String="pc-1", kwargs...) From f8147bf9b150a08d7a4e2e9353e3752fb83fcacb Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Wed, 5 Jul 2023 15:19:30 +0800 Subject: [PATCH 25/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/make.jl | 5 ++- docs/src/index.md | 2 +- docs/src/manual1_targets.md | 2 +- docs/src/manual2_lasers.md | 2 +- docs/src/manual3_main_method.md | 76 +++++++++++++++++++++++++++++++++ src/SemiclassicalSFI.jl | 16 +++---- 6 files changed, 90 insertions(+), 13 deletions(-) create mode 100644 docs/src/manual3_main_method.md diff --git a/docs/make.jl b/docs/make.jl index 606032a..22fa0e3 100644 --- a/docs/make.jl +++ b/docs/make.jl @@ -9,8 +9,9 @@ makedocs( "Trajectory Simulation and Phase Methods" => "theory2_trajectory_simulation_phase_methods.md" ], "Manual" => [ - "Targets" => "manual1_targets.md", - "Lasers" => "manual2_lasers.md" + "Targets" => "manual1_targets.md", + "Lasers" => "manual2_lasers.md", + "Main Method" => "manual3_main_method.md" ] ], format = Documenter.HTML( diff --git a/docs/src/index.md b/docs/src/index.md index b606dbd..be39e15 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -70,7 +70,7 @@ Pkg.test("SemiclassicalSFI") # (@v1.8) pkg> add package_name@1.0 ``` - It is shown that *OrdinaryDiffEq@6.51* and *DiffEqGPU@1.26* runs well on Windows 10 (10.0.19044) and Manjaro Linux (?). + It is shown that *OrdinaryDiffEq@6.51* and *DiffEqGPU@1.26* runs well on Windows 10 (10.0.19044), Ubuntu (22.04.1 LTS) and Manjaro Linux (?). ### Configuring Python and pyscf diff --git a/docs/src/manual1_targets.md b/docs/src/manual1_targets.md index 1f34fdd..f4017a2 100644 --- a/docs/src/manual1_targets.md +++ b/docs/src/manual1_targets.md @@ -1,4 +1,4 @@ -# Targets +# [Targets](@id targets_doc) *This section provides information of available targets (atoms/molecules) in the library.* diff --git a/docs/src/manual2_lasers.md b/docs/src/manual2_lasers.md index fc8dabf..19bcf2d 100644 --- a/docs/src/manual2_lasers.md +++ b/docs/src/manual2_lasers.md @@ -1,4 +1,4 @@ -# Lasers +# [Lasers](@id lasers_doc) *This section provides information of available lasers in the library.* diff --git a/docs/src/manual3_main_method.md b/docs/src/manual3_main_method.md new file mode 100644 index 0000000..0c779a0 --- /dev/null +++ b/docs/src/manual3_main_method.md @@ -0,0 +1,76 @@ +# Main Method `performSFI` + +*This section introduces the main method* [`performSFI`](@ref)*, which performs the trajectory simulation and saves the final electron momentum spectrum.* + +```@contents +Pages = ["manual3_main_method.md"] +Depth = 4 +``` + +```@meta +CurrentModule = SemiclassicalSFI +``` + +## Brief Documentation + +```@docs +performSFI +``` + +## Lasers & Targets + +### Lasers + +- `laser:Laser` + +A `Lasers.Laser` object containing information of the laser field. +Cf. the documentation for [Lasers](@ref lasers_doc). + +### Targets + +- `target:Target` + +A `Targets.Target` object containing information of the atom/molecule target. +Cf. the documentation for [Targets](@ref targets_doc). + +### Workflow for the `Molecule` Target + + + +## Initial Condition Methods + +### Atomic SFA, SFA-AE and ADK + +#### Rate Prefactor + +#### Tunneling Exit Methods For ADK + + +### Molecular WFAT and MO-ADK + + +## Sampling Methods and Parameters + +### Step-Sampling + +### Monte-Carlo-Sampling + + +## Trajectory Simulation + +### Phase Methods + +### Non-dipole Effect + +### Accuracy Control + +### GPU Acceleration + + +## Final Electron Collecting & Saving + +### 2D/3D Momentum Spectrum Collecting + +### Rydberg Final State Collecting + +### Output File Name diff --git a/src/SemiclassicalSFI.jl b/src/SemiclassicalSFI.jl index c67cf5e..a106b75 100644 --- a/src/SemiclassicalSFI.jl +++ b/src/SemiclassicalSFI.jl @@ -30,14 +30,14 @@ Performs a semiclassical simulation with given parameters. # Parameters ## Required params. for all methods: -- `ionRateMethod = <:ADK|:SFA|:SFA_AE|:WFAT>` : Method of determining ionization rate. Currently supports `:ADK`, `:SFA`, `:SFA_AE` for atoms and `:WFAT`, `:MOADK` for molecules. -- `laser::Laser` : Parameters of the laser field. -- `target::Target` : Parameters of the target. -- `sample_tSpan = (start,stop)` : Time span in which electrons are sampled. -- `sample_tSampleNum` : Number of time samples. -- `simu_tFinal` : Time when every trajectory simulation ends. -- `finalMomentum_pMax = (pxMax,pyMax,pzMax)` : Boundaries of final momentum spectrum collecting in three dimensions. -- `finalMomentum_pNum = (pxNum,pyNum,pzNum)` : Numbers of final momentum spectrum collecting in three dimensions. +- `ionRateMethod = <:ADK|:SFA|:SFA_AE|:WFAT|:MOADK>` : Method of determining ionization rate. Currently supports `:ADK`, `:SFA`, `:SFA_AE` for atoms and `:WFAT`, `:MOADK` for molecules. +- `laser::Laser` : Parameters of the laser field. +- `target::Target` : Parameters of the target. +- `sample_tSpan = (start,stop)` : Time span in which electrons are sampled. +- `sample_tSampleNum` : Number of time samples. +- `simu_tFinal` : Time when every trajectory simulation ends. +- `finalMomentum_pMax = (pxMax,pyMax,pzMax)` : Boundaries of final momentum spectrum collecting in three dimensions. +- `finalMomentum_pNum = (pxNum,pyNum,pzNum)` : Numbers of final momentum spectrum collecting in three dimensions. ## Required params. for step-sampling methods: - `ss_kdMax` : Boundary of kd (momentum's component along transverse direction (in xy plane)) samples. From 18c7ec075d4a31385949b5d2c921d5336b242c47 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Wed, 12 Jul 2023 17:48:35 +0800 Subject: [PATCH 26/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/make.jl | 1 + docs/src/index.md | 15 +++++--- docs/src/manual1_targets.md | 2 +- docs/src/manual3_main_method.md | 48 ++++++++++++++++++++++++-- docs/src/theory1_initial_conditions.md | 20 +++++++---- src/Targets/Molecule.jl | 16 ++++----- 6 files changed, 79 insertions(+), 23 deletions(-) diff --git a/docs/make.jl b/docs/make.jl index 22fa0e3..643a007 100644 --- a/docs/make.jl +++ b/docs/make.jl @@ -15,6 +15,7 @@ makedocs( ] ], format = Documenter.HTML( + ansicolor=true, edit_link=nothing, footer="· *SemiclassicalSFI.jl* Documentation · by *Mingyu Zhu* and other contributors" ) diff --git a/docs/src/index.md b/docs/src/index.md index be39e15..392739a 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -2,6 +2,10 @@ *Implementation of classical/semiclassical methods in strong-field ionization of atoms and molecules.* +```@contents +Pages = ["index.md"] +``` + ## Background The interaction between laser and matter has attracted widespread interest since the invention of laser technology decades ago. @@ -37,7 +41,7 @@ After decades of accumulation of research and development, the trajectory simula - *GPU acceleration of traj. simulation* : a supported graphic card (NVIDIA is suggested) -- *MOADK and WFAT features* : Linux or MacOS platform, Python 3 with the [pyscf](https://github.com/pyscf/pyscf) python package installed and the [PyCall.jl](https://github.com/JuliaPy/PyCall.jl) package successfully built. +- *MOADK and WFAT features* : Linux or MacOS platform, Python 3 with the [PySCF](https://github.com/pyscf/pyscf) python package installed and the [PyCall.jl](https://github.com/JuliaPy/PyCall.jl) package successfully built. ### Installing the package @@ -50,7 +54,7 @@ Pkg.add(url="https://github.com/TheStarAlight/SemiclassicalSFI.jl.git") # (@v1.8) pkg> add https://github.com/TheStarAlight/SemiclassicalSFI.jl.git ``` -It is suggested to test the package to check if the functions of the package run properly: +It is suggested to test the package to check if the functions check if the key features (e.g., GPU acceleration and molecular calculation) work on your platform: ```julia Pkg.test("SemiclassicalSFI") @@ -72,9 +76,9 @@ Pkg.test("SemiclassicalSFI") It is shown that *OrdinaryDiffEq@6.51* and *DiffEqGPU@1.26* runs well on Windows 10 (10.0.19044), Ubuntu (22.04.1 LTS) and Manjaro Linux (?). -### Configuring Python and pyscf +### Configuring Python and PySCF -Currently the MOADK and WFAT features related to molecules rely on the [pyscf](https://github.com/pyscf/pyscf) python package, which doesn't support Windows platform. *SemiclassicalSFI.jl* calls the pyscf using the [PyCall.jl](https://github.com/JuliaPy/PyCall.jl) package. There are two ways to set up the Python environment used by PyCall, here we suggest using your local Python environment for convenience. +Currently the [MO-ADK](@ref MOADK) and [WFAT](@ref WFAT) features related to molecules rely on the [PySCF](https://github.com/pyscf/pyscf) python package, which doesn't support Windows platform. *SemiclassicalSFI.jl* calls the PySCF using the [PyCall.jl](https://github.com/JuliaPy/PyCall.jl) package. There are two ways to set up the Python environment used by PyCall, here we suggest using your local Python environment for convenience. To correctly set up the configuration of PyCall, first, set the `PYTHON` environment variable to your Python executable, and build the PyCall package: @@ -84,12 +88,13 @@ using Pkg Pkg.build("PyCall") ``` -And don't forget to install pyscf in your Python via pip: +And don't forget to install PySCF in your Python via pip: ``` $ pip3 install pyscf ``` + ## Contributors - [Mingyu Zhu](https://github.com/TheStarAlight) @ ECNU diff --git a/docs/src/manual1_targets.md b/docs/src/manual1_targets.md index f4017a2..444e444 100644 --- a/docs/src/manual1_targets.md +++ b/docs/src/manual1_targets.md @@ -75,7 +75,7 @@ t2 = Targets.Xe1pAtom() ## Molecule The `Molecule` object represents a generic molecule, which is implemented in the library as [`Molecule`](@ref). -The structure of `Molecule` is much more complex than that of atoms because the [Molecular ADK (MO-ADK)](@ref) and [Weak-Field Asymptotic Theory (WFAT)](@ref) features for molecular strong-field ionization require a number of coefficients, which are saved to files for convenience. +The structure of `Molecule` is much more complex than that of atoms because the [Molecular ADK (MO-ADK) theory](@ref MOADK) and [Weak-Field Asymptotic Theory (WFAT)](@ref WFAT) features for molecular strong-field ionization require a number of coefficients, which are saved to files for convenience. ### Initialization, saving and loading diff --git a/docs/src/manual3_main_method.md b/docs/src/manual3_main_method.md index 0c779a0..fb1ada6 100644 --- a/docs/src/manual3_main_method.md +++ b/docs/src/manual3_main_method.md @@ -4,13 +4,14 @@ ```@contents Pages = ["manual3_main_method.md"] -Depth = 4 +Depth = 3 ``` ```@meta CurrentModule = SemiclassicalSFI ``` + ## Brief Documentation ```@docs @@ -33,8 +34,51 @@ Cf. the documentation for [Lasers](@ref lasers_doc). A `Targets.Target` object containing information of the atom/molecule target. Cf. the documentation for [Targets](@ref targets_doc). -### Workflow for the `Molecule` Target +### Workflow for Preparation of the `Molecule` Target + +To use the [`Molecule`](@ref) as the target and the relating initial condition methods [MO-ADK](@ref MOADK) or [WFAT](@ref WFAT), some coefficients need to be calculated in advance. +Here we present a workflow for preparation of the `Molecule` target before invoking the `performSFI` method, taking the carbon monoxide molecule as an example. + +!!! note "Note" + Currently only the PySCF is implemented as the library's molecular computation interface, which only supports the Linux platform. + What's more, in current version, only *close-shell* molecules are supported! + + +#### Initialization + +First of all, initialize a `Molecule` object, and provide the necessary information of the molecule. Cf. the documentation of [`Molecule`](@ref). + +```julia +using SemiclassicalSFI.Targets +mol = Molecule(atoms=["C","O"], atom_coords=[0 0 -0.180; 0 0 0.950], + charge=0, name="Carbon Monoxide", + data_path="./Molecule_CarbonMonoxide.h5") +``` + +!!! note "Data saving of the Molecule object" + If the user specifies `data_path` in the constructor method of `Molecule`, the data would be automatically saved each time the user invokes the [`MolCalcMOADKCoeff!`](@ref) and [`MolCalcWFATData!`](@ref). + However, if doesn't specify (in case the user does not wish to save the data), the data would not be saved, and the user has to manually invoke [`MolSaveDataAs`](@ref) to save the data afterwards. + + +#### Calculate MO-ADK Coefficients + +To calculate the [MO-ADK](@ref MOADK) coefficients of the `Molecule` object, invoke the [`MolCalcMOADKCoeff!`](@ref) method: +```julia +MolCalcMOADKCoeff!(mol) +``` + +For typical small molecules, using default parameters usually gives satisfactory results. +However, for special demands, the user may refer to the documentation of [`MolCalcMOADKCoeff!`](@ref) and [`Targets.MolecularCalculators.calcMOADKCoeff`](@ref) for more configuration parameters. + +#### Calculate WFAT Data + +To calculate the data necessary for the [WFAT](@ref WFAT) of the `Molecule` object, invoke the [`MolCalcWFATData!`](@ref) method: +```julia +MolCalcWFATData!(mol, orbitIdx_relHOMO = 0) +``` +To obtain the data of other orbitals besides HOMO, the user may alter the `orbitIdx_relHOMO` parameter. +If the user requires custom calculation parameters, refer to the documentation of [`MolCalcWFATData!`](@ref) and [`Targets.MolecularCalculators.calcStructFactorData`](@ref). ## Initial Condition Methods diff --git a/docs/src/theory1_initial_conditions.md b/docs/src/theory1_initial_conditions.md index 91bc678..73006ad 100644 --- a/docs/src/theory1_initial_conditions.md +++ b/docs/src/theory1_initial_conditions.md @@ -16,7 +16,7 @@ Atomic units (a.u.) are used throughout unless stated otherwise. Pages = ["theory1_initial_conditions.md"] ``` -## Strong-Field Approximation (SFA) +## [Strong-Field Approximation (SFA)](@id SFA) The Strong-Field Approximation (SFA) [^Popruzhenko_2014] is originated from the Keldysh theory of strong-field ionization. Compared with the pertubative methods and adiabatic tunneling theories, the SFA is able to predict both the multi-photon and the tunneling process during the laser-atom interaction, as well as high-order non-pertubative phenomenona such as the above-threshold ionization (ATI) because it fully includes the non-adiabatic effect of the laser-atom interaction. @@ -104,7 +104,7 @@ The probablity density (in the final momentum space) carried by the electron sam [^Milosevic_2006]: D. B. Milošević *et al.*, Above-Threshold Ionization by Few-Cycle Pulses. *J. Phys. B: At. Mol. Opt. Phys.* **39**, R203–R262 (2006). DOI: [10.1088/0953-4075/39/14/R01](https://dx.doi.org/10.1088/0953-4075/39/14/R01) -## SFA with Adiabatic Expansion (SFA-AE) +## [SFA with Adiabatic Expansion (SFA-AE)](@id SFAAE) For small Keldysh parameter ``\gamma``, the non-adiabatic effect is not significant, thus an adiabatic expansion scheme can be carried out to develop a modified theory based on the SFA, which is named after the SFA with adiabatic expansion (SFA-AE) [^Ni_2018]. It includes the non-adiabatic effect to a large extent and is capable of giving similar results compared with that given by the SFA under small Keldysh parameters. @@ -150,7 +150,7 @@ The initial position has the expression -## Ammosov-Delone-Krainov (ADK) +## [Ammosov-Delone-Krainov (ADK)](@id ADK) The Ammosov-Delone-Krainov (ADK) theory [^Ammosov_1986] [^Delone_1998] is used to study the adiabatic tunneling in the strong-field ionization, and is, in a sense, the adiabatic limit of the SFA. @@ -170,19 +170,25 @@ and the tunneling exit position -## Molecular ADK (MO-ADK) +## [Molecular ADK (MO-ADK)](@id MOADK) The molecular ADK (MO-ADK) theory generalizes the original ADK theory by extending the application scope from atomic to simple linear molecules [^Tong_2002]. In the MO-ADK theory, the wavefunction of a linear molecule's ionizing orbital behaves asymptotically as ```math -\psi_0^{(m)}(\bm{r}) \sim \sum_l C_l F_l(r) Y_{lm}(\theta,\phi) +\psi_0^{(m)}(\bm{r}) \sim \sum_l F_l(r) Y_{lm}(\theta,\phi) ``` in the molecular frame (MF) when ``r\rightarrow\infty``, where ``m`` denotes the magnetic quantum number along the molecular axis (``m=0,1,2`` denotes ``\sigma,\pi`` and ``\delta`` symmetries respectively). Assigning ``\kappa=\sqrt{2I_{\mathrm{p}}}``, the ``F_l(r)`` has the following asymptotic behavior when ``r\rightarrow\infty``: ```math -F_l(r) \sim r^{Z/\kappa-1} \mathrm{e}^{-\kappa r}. +F_l(r) \sim C_l r^{Z/\kappa-1} \mathrm{e}^{-\kappa r}. ``` +In numerical implementation we obtain the parameters ``C_l`` by fitting the above expression [^Zhang_2015], and the ``F_l(r)`` is found by the spherical-harmonic expansion of the wavefunction: +```math +F_l(r) = \int \mathrm{d}\bm{\Omega} Y_{lm}^{*}(\bm{\Omega}) \psi_0^{(m)}(\bm{r}). +``` + +[^Zhang_2015]: Zhang, B. *et al.*, SLIMP: Strong Laser Interaction Model Package for Atoms and Molecules. *Comp. Phys. Comm.* **192**, 330–341 (2015). DOI: [10.1016/j.cpc.2015.02.031](https://dx.doi.org/10.1016/j.cpc.2015.02.031) We assume the electric field is pointing towards the ``z`` axis in the laboratory frame (LF). The angle-dependent tunneling ionization rate in the MO-ADK theory reads @@ -212,7 +218,7 @@ As for the ionization probability, we include the influence of the initial kinet -## Weak-Field Asymptotic Theory (WFAT) +## [Weak-Field Asymptotic Theory (WFAT)](@id WFAT) The weak-field asymptotic theory (WFAT) generalizes the tunneling ionization from isotropic atomic potentials to arbitrary molecular potentials [^Tolstikhin_2011]. Compared with the MO-ADK theory, the WFAT accounts for the influence of the molecules' permanent dipole moment, and is applicable for complex molecules other than simple linear molecules. diff --git a/src/Targets/Molecule.jl b/src/Targets/Molecule.jl index dc09bfa..1e8ff5c 100644 --- a/src/Targets/Molecule.jl +++ b/src/Targets/Molecule.jl @@ -481,10 +481,10 @@ end """ ``` -MolCalcWFATData!( mol::Molecule, - orbitIdx_relHOMO::Integer = 0, - MCType::Type = PySCFMolecularCalculator; - kwargs...) +MolCalcWFATData!(mol::Molecule, + orbitIdx_relHOMO::Integer = 0, + MCType::Type = PySCFMolecularCalculator; + kwargs...) ``` Calculates the WFAT data of the `Molecule` and saves the data. - `MCType` : Type of `MolecularCalculator` if the one for this `Molecule` is not initialized before. Default is `PySCFMolecularCalculator` if the `MCType` is not specified. @@ -563,10 +563,10 @@ function _MolSaveWFATData(mol::Molecule, orbitIdx_relHOMO::Integer) end """ ``` -MolCalcMOADKCoeff!( mol::Molecule, - orbitIdx_relHOMO::Integer = 0, - MCType::Type = PySCFMolecularCalculator; - kwargs...) +MolCalcMOADKCoeff!(mol::Molecule, + orbitIdx_relHOMO::Integer = 0, + MCType::Type = PySCFMolecularCalculator; + kwargs...) ``` Calculates the MOADK coefficients of the `Molecule` and saves the data. - `MCType` : Type of `MolecularCalculator` if the one for this `Molecule` is not initialized before. Default is `PySCFMolecularCalculator` if `MCType` is not specified. From e5da50be3eb69234d8404564172aeacda5fd3dee Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Fri, 14 Jul 2023 22:39:08 +0800 Subject: [PATCH 27/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/src/manual1_targets.md | 5 ++ docs/src/manual3_main_method.md | 69 +++++++++++++++++++++++--- docs/src/theory1_initial_conditions.md | 61 +++++++++++++++++++++-- src/SemiclassicalSFI.jl | 6 +-- 4 files changed, 127 insertions(+), 14 deletions(-) diff --git a/docs/src/manual1_targets.md b/docs/src/manual1_targets.md index 444e444..b15ab3d 100644 --- a/docs/src/manual1_targets.md +++ b/docs/src/manual1_targets.md @@ -125,6 +125,11 @@ Targets.MolecularCalculators.calcMOADKCoeff The molecule's orientation is described by a set of Euler angles (``z-y'-z''`` convention), which defines a rotational transformation from the molecular frame (MF) to the lab frame (LF). This property of `Molecule` is NOT included in the saved file and thus needs to be specified each time upon initialization of the `Molecule` object from external files. +!!! note "Note" + Here the three Euler angles `(α,β,γ)` that describe the `Molecule`'s orientation are completely different from that of the Euler angles `(β',γ')` in the [WFAT](@ref WFAT) and [MO-ADK](@ref MOADK) theory. + These theories' "lab frame" is chosen for convenience of theoretical formulation, where the electric field is assumed to be static, pointing towards the ``+z`` direction, + and has no relation with the lab frame mentioned above. + The orientation of the molecule can be obtained and set via the [`MolRotation`](@ref) and [`SetMolRotation`](@ref) methods. ```@docs diff --git a/docs/src/manual3_main_method.md b/docs/src/manual3_main_method.md index fb1ada6..b9926ab 100644 --- a/docs/src/manual3_main_method.md +++ b/docs/src/manual3_main_method.md @@ -18,18 +18,20 @@ CurrentModule = SemiclassicalSFI performSFI ``` + + ## Lasers & Targets ### Lasers -- `laser:Laser` +- `laser::Laser` A `Lasers.Laser` object containing information of the laser field. Cf. the documentation for [Lasers](@ref lasers_doc). ### Targets -- `target:Target` +- `target::Target` A `Targets.Target` object containing information of the atom/molecule target. Cf. the documentation for [Targets](@ref targets_doc). @@ -68,7 +70,7 @@ MolCalcMOADKCoeff!(mol) ``` For typical small molecules, using default parameters usually gives satisfactory results. -However, for special demands, the user may refer to the documentation of [`MolCalcMOADKCoeff!`](@ref) and [`Targets.MolecularCalculators.calcMOADKCoeff`](@ref) for more configuration parameters. +However, for special demands, the user may refer to the documentation of [`MolCalcMOADKCoeff!`](@ref) and [`Targets.MolecularCalculators.calcMOADKCoeff`](@ref) for more calculation parameters. #### Calculate WFAT Data @@ -78,19 +80,70 @@ MolCalcWFATData!(mol, orbitIdx_relHOMO = 0) ``` To obtain the data of other orbitals besides HOMO, the user may alter the `orbitIdx_relHOMO` parameter. -If the user requires custom calculation parameters, refer to the documentation of [`MolCalcWFATData!`](@ref) and [`Targets.MolecularCalculators.calcStructFactorData`](@ref). +For custom calculation parameters, refer to the documentation of [`MolCalcWFATData!`](@ref) and [`Targets.MolecularCalculators.calcStructFactorData`](@ref). + +#### Setting the Molecule's Orientation + +The orientation of the molecule can be specified by invoking the [`SetMolRotation`](@ref) method: +```julia +SetMolRotation(mol, 0.0,π/2,π/3) +``` +and can be obtained through the [`MolRotation`](@ref) method: +```julia +MolRotation(mol) +``` + ## Initial Condition Methods -### Atomic SFA, SFA-AE and ADK +- `init_cond_method = <:ADK|:SFA|:SFAAE|:WFAT|:MOADK>` + +Method of electrons' initial conditions. +Currently supports `:ADK`, `:SFA`, `:SFAAE` for atoms, and `:WFAT`, `:MOADK` for molecules. + +For more information about the theories, cf. [Theory - Initial Conditions](@ref theory_init_cond). + +!!! note "Note" + For initial condition methods [ADK](@ref ADK), [SFA](@ref SFA) or [SFA-AE](@ref SFAAE), you must specify an atom target of types [`HydrogenLikeAtom`](@ref) or [`SAEAtom`](@ref); + For initial condition methods [WFAT](@ref WFAT) or [MO-ADK](@ref MOADK), you must specify a molecule target of type [`Molecule`](@ref). + + | | [ADK](@ref ADK) | [SFA](@ref SFA) | [SFA-AE](@ref SFAAE) | [WFAT](@ref WFAT) | [MO-ADK](@ref MOADK) | + | :------------------------- |:-:|:-:|:-:|:-:|:-:| + | [`HydrogenLikeAtom`](@ref) | ✔ | ✔ | ✔ | | | + | [`SAEAtom`](@ref) | ✔ | ✔ | ✔ | | | + | [`Molecule`](@ref) | | | | ✔ | ✔ | + +### Atomic Rate Prefix + +- `rate_prefix = <:ExpRate|:ExpPre|:ExpJac|:Full>` + +Prefix of the exponential term in the ionization rate (default `:ExpRate`). + +For atomic [ADK](@ref ADK), [SFA](@ref SFA) and [SFA-AE](@ref SFAAE), we obtained the ionization probability in the following form: +```math +\mathrm{d}W/\mathrm{d}\bm{k}_\perp \mathrm{d}t_{\mathrm{r}} = \bm{J}(k_d,t_{\mathrm{r}}) \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp(2\ \mathrm{Im}\ \Phi_{\mathrm{tun}}), +``` +where the ``\lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2`` denotes the prefactor, which has different expressions for different theories: + +| [SFA](@ref SFA) | [SFA-AE](@ref SFAAE) | [ADK](@ref ADK) | +| :-: | :-: | :-: | +| ``\{ [\bm{p}+\bm{A}(t_{\mathrm{s}})] \cdot \bm{F}(t_{\mathrm{s}}) \}^{-\alpha}`` | ``\left[ (k_\perp^2+2I_{\mathrm{p}})(F^2-\bm{k}_\perp \cdot \bm{F}') \right]^{-\alpha/2}`` | ``\left[ (k_\perp^2+2I_{\mathrm{p}})F^2\right]^{-\alpha/2}`` | + +The ``\bm{J}(k_d,t_{\mathrm{r}})`` denotes the Jacobian which arises from the coordinate transformation. -#### Rate Prefactor +For initial condition methods [ADK](@ref ADK), [SFA](@ref SFA) and [SFA-AE](@ref SFAAE), +specifying `ExpRate` would not add any prefix besides the exponential term; +`ExpPre` would include the prefactor ``\lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2``; +`ExpJac` would include the Jacobian ``\bm{J}(k_d,t_{\mathrm{r}})``; +`Full` indicates inclusion of both the prefactor and Jacobian. -#### Tunneling Exit Methods For ADK +### Tunneling Exit Methods For Atomic ADK +- `adk_tun_exit = <:IpF|:FDM|:Para>` -### Molecular WFAT and MO-ADK +Tunneling exit method for atomic ADK methods (when `init_cond_method==:ADK`) (default :IpF). +Cf. [Tunneling Exit Methods For Atomic ADK](@ref tun_exit_atomic_adk). ## Sampling Methods and Parameters diff --git a/docs/src/theory1_initial_conditions.md b/docs/src/theory1_initial_conditions.md index 73006ad..bed0ddb 100644 --- a/docs/src/theory1_initial_conditions.md +++ b/docs/src/theory1_initial_conditions.md @@ -1,4 +1,4 @@ -# Theory: Initial Conditions +# [Theory: Initial Conditions](@id theory_init_cond) *This section reviews commonly-used theories used to provide initial conditions in the trajectory simulations.* @@ -99,6 +99,22 @@ The probablity density (in the final momentum space) carried by the electron sam \mathrm{d}W/\mathrm{d}\bm{p} = \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp(2\ \mathrm{Im}\ \Phi_{\mathrm{tun}}). ``` +We note that the ionization probability is expressed in the coordinate of final momentum ``(p_x,p_y,p_z)``. +However, in the trajectory simulation, the initial electrons are sampled in the coordinate ``(t_{\mathrm{r}},k_d,k_z)``, where ``k_d`` denotes the initial momentum's component in the ``xy`` plane (which is perpendicular to the electric field). +Thus, adding a Jacobian in the prefix of the ionization probability is required if we sample the initial electrons within such coordinate, the transformed expression reads +```math +\mathrm{d}W/\mathrm{d}\bm{k}_\perp \mathrm{d}t_{\mathrm{r}} = \bm{J}(k_d,t_{\mathrm{r}}) \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp(2\ \mathrm{Im}\ \Phi_{\mathrm{tun}}), +``` +where the Jacobian is +```math +\bm{J}(k_d,t_{\mathrm{r}}) = \frac{\partial(p_x,p_y)}{\partial(k_d,t_{\mathrm{r}})} = +\begin{vmatrix} + \partial p_x/\partial k_d & \partial p_x/\partial t_{\mathrm{r}} \\ + \partial p_y/\partial k_d & \partial p_y/\partial t_{\mathrm{r}} +\end{vmatrix} +. +``` + [^Popruzhenko_2014]: S. V. Popruzhenko, Keldysh Theory of Strong Field Ionization: History, Applications, Difficulties and Perspectives. *J. Phys. B: At. Mol. Opt. Phys.* **47**, 204001 (2014). DOI:[10.1088/0953-4075/47/20/204001](https://dx.doi.org/10.1088/0953-4075/47/20/204001) [^Kjeldsen_2006]: T. K. Kjeldsen *et al.*, Strong-Field Ionization of Atoms and Molecules: The Two-Term Saddle-Point Method. *Phys. Rev. A* **74**, 023407 (2006). DOI:[10.1103/PhysRevA.74.023407](https://dx.doi.org/10.1103/PhysRevA.74.023407) [^Milosevic_2006]: D. B. Milošević *et al.*, Above-Threshold Ionization by Few-Cycle Pulses. *J. Phys. B: At. Mol. Opt. Phys.* **39**, R203–R262 (2006). DOI: [10.1088/0953-4075/39/14/R01](https://dx.doi.org/10.1088/0953-4075/39/14/R01) @@ -137,7 +153,7 @@ and we obtain where the ``\bm{k}_{\perp}`` denotes the transverse momentum at the tunneling exit, which is actually equivalent to ``\bm{k}(t_{\mathrm{r}})`` in the SFA-AE because the above saddle-point equation requires ``\bm{k}(t_{\mathrm{r}}) \cdot \bm{F}(t_{\mathrm{r}}) = 0``. We note that the initial momentum, ``\bm{k}_0``, is exactly ``\bm{k}_{\perp}``. The prefactor ``P_{\bm{p}}(t_{\mathrm{s}})`` which included the Coulomb tail correction, in the SFA-AE, has the expression [^Frolov_2017]: ```math -P_{\bm{p}}(t_{\mathrm{s}}) = \left[ (k_\perp^2+2I_{\mathrm{p}})(F^2-\bm{k}_\perp \cdot \bm{F}) \right]^{-\alpha/2}. +P_{\bm{p}}(t_{\mathrm{s}}) = \left[ (k_\perp^2+2I_{\mathrm{p}})(F^2-\bm{k}_\perp \cdot \bm{F}') \right]^{-\alpha/4}. ``` The initial position has the expression @@ -159,7 +175,11 @@ Substuting it into the expressions of SFA-AE yields the ADK rate ```math \mathrm{d}W/\mathrm{d}\bm{p} = \lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 \exp \left[ -\frac23 \frac{[k_\perp^2+2I_{\mathrm{p}}]^{3/2}}{F} \right], ``` -and the tunneling exit position +where the prefactor reads +```math +\lvert P_{\bm{p}}(t_{\mathrm{s}}) \rvert^2 = \left[ (k_\perp^2+2I_{\mathrm{p}})F^2\right]^{-\alpha/2}. +``` +The tunneling exit position can be obtained in the same approach: ```math \bm{r}_0 = \mathrm{Im} \int_{0}^{t_{\mathrm{i}}} \bm{A}(t_{\mathrm{r}}+\mathrm{i}\tau) \mathrm{d}\tau = -\frac{\bm{F}}{2} \frac{k_\perp^2+2I_{\mathrm{p}}}{F^2}. ``` @@ -167,7 +187,42 @@ and the tunneling exit position [^Ammosov_1986]: M. V. Ammosov *et al.*, Tunnel Ionization of Complex Atoms and of Atomic Ions in an Alternating Electromagnetic Field. *Sov. Phys. JETP* **64**, 1191 (1986). [^Delone_1998]: N. B. Delone *et al.*, Tunneling and Barrier-Suppression Ionization of Atoms and Ions in a Laser Radiation Field. *Phys.-Usp.* **41**, 469–485. DOI: [10.1070/PU1998v041n05ABEH000393](https://dx.doi.org/10.1070/PU1998v041n05ABEH000393) +### [Tunneling Exit Methods for Atomic ADK](@id tun_exit_atomic_adk) + +The tunneling exit, i.e., the initial position ``\bm{r}_0`` of the classical trajectories, remains a controversial problem. +Below we briefly review three methods for determination of the tunneling exit, which apply for the ADK method. + +(1) The ``I_{\mathrm{p}}/F`` model. +The ``I_{\mathrm{p}}/F`` model is initially derived from the SFA theory and is the adiabatic limit of it. +In this model the distance ``r_0`` between the tunneling exit and the nucleus is simply expressed as the quotient of the ionization potential ``I_{\mathrm{p}}`` and the electric field strength ``F``. +Taking account of the initial kinetic energy ``k_\perp^2/2``, ``r_0`` reads +```math +r_0 = \frac{I_{\mathrm{p}}+k_\perp^2/2}{F}. +``` +However, the shortcoming of the ``I_{\mathrm{p}}/F`` model is obvious: derived from the SFA which assumes a short-range potential (i.e., a delta potential), this model neglects the complexity of the Coulomb characteristics of the potential and thus the conclusion lacks persuasiveness. + +(2) The field-direction model (FDM). + +The field-direction model (FDM) determines the tunneling exit by treating the problem as a one-dimensional tunneling problem: the tunneling exit is found in the one-dimensional cut of the combined potential of the laser and nucleus along the field direction. +We assume that the field points towards the ``-z`` direction, and the tunneling exit ``r_0`` is found from +```math +V(r_0 \bm{e}_z) - F r_0 = - I_{\mathrm{p}}. +``` +For sufficiently large ``r_0``, the potential ``V(r)`` behaves as ``-Z/r``, and the tunneling exit is expressed as +```math +r_0 = \frac{I_{\mathrm{p}}+\sqrt{I_{\mathrm{p}}^2-4FZ}}{2F}. +``` +The FDM approach takes the Coulomb field into account, however, not in such a scientific way because this problem is actually not independent of the transverse dimensions. + +(3) The parabolic-coordinate model. + +For a static electric field towards the ``-z`` direction, the parabolic-coordinate model introduces the parabolic coordinate ``\xi = r+z``, ``\eta = r-z``, ``\phi = \tan^{-1}{y/x}``, in which the Schrödinger equation becomes separable in the three dimensions. +The parabolic-coordinate approach gives expression of the tunneling exit: +```math +r_0 = \frac{I_{\mathrm{p}}+\sqrt{I_{\mathrm{p}}^2-4F \left[ Z-(1+|m|)\sqrt{I_{\mathrm{p}}/2} \right] }}{2F}, +``` +where ``m`` is the magnetic quantum number along the ``z`` axis (due to the isotropic angular distribution of the atomic wavefunction, we set ``m=0``). ## [Molecular ADK (MO-ADK)](@id MOADK) diff --git a/src/SemiclassicalSFI.jl b/src/SemiclassicalSFI.jl index 50b9d1d..f092a0d 100644 --- a/src/SemiclassicalSFI.jl +++ b/src/SemiclassicalSFI.jl @@ -31,8 +31,8 @@ Performs a semiclassical simulation with given parameters. ## Required params. for all methods: - `init_cond_method = <:ADK|:SFA|:SFAAE|:WFAT|:MOADK>` : Method of electrons' initial conditions. Currently supports `:ADK`, `:SFA`, `:SFAAE` for atoms and `:WFAT`, `:MOADK` for molecules. -- `laser::Laser` : Parameters of the laser field. -- `target::Target` : Parameters of the target. +- `laser::Laser` : A `Lasers.Laser` object containing information of the laser field. +- `target::Target` : A `Targets.Target` object containing information of the atom/molecule target. - `sample_t_span = (start,stop)` : Time span in which electrons are sampled. - `sample_t_num` : Number of time samples. - `simu_t_final` : Time when every trajectory simulation ends. @@ -57,7 +57,7 @@ Performs a semiclassical simulation with given parameters. - `simu_nondipole = false` : Determines whether non-dipole effect is taken account in the simulation (default `false`). - `simu_GPU = false` : Determines whether GPU acceleration in trajectory simulation is used (default `false`). - `rate_monte_carlo = false` : Determines whether Monte-Carlo sampling is used when generating electron samples (default `false`). Currently only supports ADK. -- `rate_prefix = <:ExpRate|:ExpPre|:ExpJac|:Full>` : Prefix of the exponential term in the ionization rate (default `:ExpRate`). For MO-ADK & WFAT, `:ExpRate` & `:ExpPre` are the same. +- `rate_prefix = <:ExpRate|:ExpPre|:ExpJac|:Full>` : Prefix of the exponential term in the ionization rate (default `:ExpRate`). - `final_ryd_collect = false` : Determines whether rydberg final states are collected (default `false`). - `final_ryd_n_max` : Determines the maximum principle quantum number n for rydberg final states to be collected. From a6da9e7e1c94c14ec46c697d03421ab6cd69065e Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Sat, 15 Jul 2023 20:44:13 +0800 Subject: [PATCH 28/43] style(performSFI/param) [cherry-picked from b827058c] **!!!WARNING: API CHANGE!!!** Changed the param `sample_t_span` to `sample_t_interval` in `performSFI`. --- src/SampleProviders/ADKSampler.jl | 8 ++++---- src/SampleProviders/MOADKSampler.jl | 22 +++++++++++----------- src/SampleProviders/SFAAESampler.jl | 4 ++-- src/SampleProviders/SFASampler.jl | 4 ++-- src/SampleProviders/WFATSampler.jl | 20 ++++++++++---------- src/SemiclassicalSFI.jl | 8 ++++---- test/performSFI_test.jl | 18 +++++++++--------- 7 files changed, 42 insertions(+), 42 deletions(-) diff --git a/src/SampleProviders/ADKSampler.jl b/src/SampleProviders/ADKSampler.jl index 690c63f..c8e41e8 100644 --- a/src/SampleProviders/ADKSampler.jl +++ b/src/SampleProviders/ADKSampler.jl @@ -16,7 +16,7 @@ struct ADKSampler <: ElectronSampleProvider ADK_tun_exit ::Symbol; # currently supports :IpF, :FDM, :Para. function ADKSampler(; laser ::Laser, target ::SAEAtomBase, - sample_t_span ::Tuple{<:Real,<:Real}, + sample_t_interval ::Tuple{<:Real,<:Real}, sample_t_num ::Int, sample_monte_carlo ::Bool, traj_phase_method ::Symbol, @@ -69,7 +69,7 @@ struct ADKSampler <: ElectronSampleProvider if ! sample_monte_carlo # check SS sampling parameters. @assert (ss_kd_num>0 && ss_kz_num>0) "[ADKSampler] Invalid kd/kz sample number $ss_kd_num/$ss_kz_num." else # check MC sampling parameters. - @assert (sample_t_span[1] < sample_t_span[2]) "[ADKSampler] Invalid sampling time span $sample_t_span." + @assert (sample_t_interval[1] < sample_t_interval[2]) "[ADKSampler] Invalid sampling time span $sample_t_interval." @assert (mc_t_batch_size>0) "[ADKSampler] Invalid batch size $mc_t_batch_size." @assert (mc_kt_max>0) "[ADKSampler] Invalid sampling kt_max $mc_kt_max." end @@ -77,12 +77,12 @@ struct ADKSampler <: ElectronSampleProvider return if ! sample_monte_carlo new(laser,target, sample_monte_carlo, - range(sample_t_span[1],sample_t_span[2];length=sample_t_num), + range(sample_t_interval[1],sample_t_interval[2];length=sample_t_num), range(-abs(ss_kd_max),abs(ss_kd_max);length=ss_kd_num), range(-abs(ss_kz_max),abs(ss_kz_max);length=ss_kz_num), 0,0, # for MC params. pass meaningless values traj_phase_method,rate_prefix,adk_tun_exit) else - t_samples = rand(sample_t_num) .* (sample_t_span[2]-sample_t_span[1]) .+ sample_t_span[1] + t_samples = rand(sample_t_num) .* (sample_t_interval[2]-sample_t_interval[1]) .+ sample_t_interval[1] new(laser,target, sample_monte_carlo, t_samples, diff --git a/src/SampleProviders/MOADKSampler.jl b/src/SampleProviders/MOADKSampler.jl index aafa665..1ae405a 100644 --- a/src/SampleProviders/MOADKSampler.jl +++ b/src/SampleProviders/MOADKSampler.jl @@ -13,16 +13,16 @@ struct MOADKSampler <: ElectronSampleProvider ion_orbit_idx ::Integer; ion_orbit_m ::Integer; - function MOADKSampler(; laser ::Laser, - target ::Molecule, - sample_t_span ::Tuple{<:Real,<:Real}, - sample_t_num ::Integer, - ss_kd_max ::Real, - ss_kd_num ::Integer, - ss_kz_max ::Real, - ss_kz_num ::Integer, - mol_orbit_idx ::Integer, - moadk_orbit_m ::Integer, + function MOADKSampler(; laser ::Laser, + target ::Molecule, + sample_t_interval ::Tuple{<:Real,<:Real}, + sample_t_num ::Integer, + ss_kd_max ::Real, + ss_kd_num ::Integer, + ss_kz_max ::Real, + ss_kz_num ::Integer, + mol_orbit_idx ::Integer, + moadk_orbit_m ::Integer, kwargs... # kwargs are surplus params. ) # check sampling parameters. @@ -53,7 +53,7 @@ struct MOADKSampler <: ElectronSampleProvider @assert moadk_orbit_m≥0 "[MOADKSampler] `moadk_orbit_m` should be non-negative." # finish initialization return new( laser, target, - range(sample_t_span[1],sample_t_span[2];length=sample_t_num), + range(sample_t_interval[1],sample_t_interval[2];length=sample_t_num), range(-abs(ss_kd_max),abs(ss_kd_max);length=ss_kd_num), range(-abs(ss_kz_max),abs(ss_kz_max);length=ss_kz_num), tun_exit, mol_orbit_idx, moadk_orbit_m) diff --git a/src/SampleProviders/SFAAESampler.jl b/src/SampleProviders/SFAAESampler.jl index 0e6a2b4..6431d9e 100644 --- a/src/SampleProviders/SFAAESampler.jl +++ b/src/SampleProviders/SFAAESampler.jl @@ -13,7 +13,7 @@ struct SFAAESampler <: ElectronSampleProvider rate_prefix ::Symbol; # currently supports :ExpRate. function SFAAESampler(; laser ::Laser, target ::SAEAtomBase, - sample_t_span ::Tuple{<:Real,<:Real}, + sample_t_interval ::Tuple{<:Real,<:Real}, sample_t_num ::Integer, traj_phase_method ::Symbol, rate_prefix ::Symbol, @@ -45,7 +45,7 @@ struct SFAAESampler <: ElectronSampleProvider @assert (ss_kd_num>0 && ss_kz_num>0) "[SFAAESampler] Invalid kd/kz sample number $ss_kd_num/$ss_kz_num." # finish initialization. return new(laser, target, - range(sample_t_span[1],sample_t_span[2];length=sample_t_num), + range(sample_t_interval[1],sample_t_interval[2];length=sample_t_num), range(-abs(ss_kd_max),abs(ss_kd_max);length=ss_kd_num), range(-abs(ss_kz_max),abs(ss_kz_max);length=ss_kz_num), traj_phase_method, rate_prefix ) diff --git a/src/SampleProviders/SFASampler.jl b/src/SampleProviders/SFASampler.jl index 25f008a..7d04ea1 100644 --- a/src/SampleProviders/SFASampler.jl +++ b/src/SampleProviders/SFASampler.jl @@ -14,7 +14,7 @@ struct SFASampler <: ElectronSampleProvider rate_prefix ::Symbol; # currently supports :ExpRate. function SFASampler(; laser ::Laser, target ::SAEAtomBase, - sample_t_span ::Tuple{<:Real,<:Real}, + sample_t_interval ::Tuple{<:Real,<:Real}, sample_t_num ::Integer, traj_phase_method ::Symbol, rate_prefix ::Symbol, @@ -39,7 +39,7 @@ struct SFASampler <: ElectronSampleProvider @assert (ss_kd_num>0 && ss_kz_num>0) "[SFASampler] Invalid kd/kz sample number $ss_kd_num/$ss_kz_num." # finish initialization. return new(laser, target, - range(sample_t_span[1],sample_t_span[2];length=sample_t_num), + range(sample_t_interval[1],sample_t_interval[2];length=sample_t_num), range(-abs(ss_kd_max),abs(ss_kd_max);length=ss_kd_num), range(-abs(ss_kz_max),abs(ss_kz_max);length=ss_kz_num), traj_phase_method, rate_prefix ) diff --git a/src/SampleProviders/WFATSampler.jl b/src/SampleProviders/WFATSampler.jl index 43410f1..dec87ed 100644 --- a/src/SampleProviders/WFATSampler.jl +++ b/src/SampleProviders/WFATSampler.jl @@ -13,15 +13,15 @@ struct WFATSampler <: ElectronSampleProvider tun_exit ::Symbol; # :Para for tunneling, :IpF for over-barrier, automatically specified. ion_orbit_idx ::Integer; - function WFATSampler(; laser ::Laser, - target ::Molecule, - sample_t_span ::Tuple{<:Real,<:Real}, - sample_t_num ::Int, - ss_kd_max ::Real, - ss_kd_num ::Int, - ss_kz_max ::Real, - ss_kz_num ::Int, - mol_orbit_idx ::Int, + function WFATSampler(; laser ::Laser, + target ::Molecule, + sample_t_interval ::Tuple{<:Real,<:Real}, + sample_t_num ::Int, + ss_kd_max ::Real, + ss_kd_num ::Int, + ss_kz_max ::Real, + ss_kz_num ::Int, + mol_orbit_idx ::Int, kwargs... # kwargs are surplus params. ) # check sampling parameters. @@ -50,7 +50,7 @@ struct WFATSampler <: ElectronSampleProvider end # finish initialization. return new( laser, target, - range(sample_t_span[1],sample_t_span[2];length=sample_t_num), + range(sample_t_interval[1],sample_t_interval[2];length=sample_t_num), range(-abs(ss_kd_max),abs(ss_kd_max);length=ss_kd_num), range(-abs(ss_kz_max),abs(ss_kz_max);length=ss_kz_num), tun_exit, mol_orbit_idx diff --git a/src/SemiclassicalSFI.jl b/src/SemiclassicalSFI.jl index 12ba4b1..71ae9c9 100644 --- a/src/SemiclassicalSFI.jl +++ b/src/SemiclassicalSFI.jl @@ -33,7 +33,7 @@ Performs a semiclassical simulation with given parameters. - `init_cond_method = <:ADK|:SFA|:SFAAE|:WFAT|:MOADK>` : Method of electrons' initial conditions. Currently supports `:ADK`, `:SFA`, `:SFAAE` for atoms and `:WFAT`, `:MOADK` for molecules. - `laser::Laser` : A `Lasers.Laser` object containing information of the laser field. - `target::Target` : A `Targets.Target` object containing information of the atom/molecule target. -- `sample_t_span = (start,stop)` : Time span in which electrons are sampled. +- `sample_t_interval = (start,stop)` : Time interval in which the initial electrons are sampled. - `sample_t_num` : Number of time samples. - `traj_t_final` : Time when every trajectory simulation ends. - `final_p_max = (pxMax,pyMax,pzMax)` : Boundaries of final momentum spectrum collected in three dimensions. @@ -78,7 +78,7 @@ function performSFI(; # some abbrs.: req. = required, opt. = optional, params. init_cond_method ::Symbol, laser ::Laser, target ::Target, - sample_t_span ::Tuple{<:Real,<:Real}, + sample_t_interval ::Tuple{<:Real,<:Real}, sample_t_num ::Integer, traj_t_final ::Real, final_p_max ::Tuple{<:Real,<:Real,<:Real}, @@ -112,7 +112,7 @@ function performSFI(; # some abbrs.: req. = required, opt. = optional, params. ) #* pack up all parameters. kwargs = Dict{Symbol,Any}() - @pack! kwargs= (init_cond_method, laser, target, sample_t_span, sample_t_num, traj_t_final, final_p_max, final_p_num, + @pack! kwargs= (init_cond_method, laser, target, sample_t_interval, sample_t_num, traj_t_final, final_p_max, final_p_num, ss_kd_max, ss_kd_num, ss_kz_max, ss_kz_num, mc_t_batch_size, mc_kt_max, traj_phase_method, traj_dt, traj_nondipole, traj_GPU, sample_monte_carlo, rate_prefix, final_ryd_collect, final_ryd_n_max, @@ -199,7 +199,7 @@ function performSFI(; # some abbrs.: req. = required, opt. = optional, params. dict_out[:init_cond_method] = init_cond_method dict_out[:laser] = Lasers.Serialize(laser) dict_out[:target] = Targets.Serialize(target) - dict_out[:sample_t_span] = sample_t_span + dict_out[:sample_t_interval] = sample_t_interval dict_out[:sample_t_num] = sample_t_num dict_out[:traj_t_final] = traj_t_final dict_out[:final_p_max] = final_p_max diff --git a/test/performSFI_test.jl b/test/performSFI_test.jl index d49f15d..e4bf750 100644 --- a/test/performSFI_test.jl +++ b/test/performSFI_test.jl @@ -24,7 +24,7 @@ using Base.Threads init_cond_method = :ADK, laser = l, target = t, - sample_t_span = (-80,80), + sample_t_interval = (-80,80), sample_t_num = 400, traj_t_final = 120, final_p_max = (2.0,2.0,2.0), @@ -51,7 +51,7 @@ using Base.Threads init_cond_method = :ADK, laser = l, target = t, - sample_t_span = (-80,80), + sample_t_interval = (-80,80), sample_t_num = 400, traj_t_final = 120, final_p_max = (2.0,2.0,2.0), @@ -79,7 +79,7 @@ using Base.Threads init_cond_method = :ADK, laser = l, target = t, - sample_t_span = (-80,80), + sample_t_interval = (-80,80), sample_t_num = 400, traj_t_final = 120, final_p_max = (2.0,2.0,2.0), @@ -105,7 +105,7 @@ using Base.Threads init_cond_method = :ADK, laser = l, target = t, - sample_t_span = (-80,80), + sample_t_interval = (-80,80), sample_t_num = 400, traj_t_final = 120, final_p_max = (2.0,2.0,2.0), @@ -132,7 +132,7 @@ using Base.Threads init_cond_method = :ADK, laser = l, target = t, - sample_t_span = (-80,80), + sample_t_interval = (-80,80), sample_t_num = 400, traj_t_final = 120, final_p_max = (2.0,2.0,2.0), @@ -159,7 +159,7 @@ using Base.Threads init_cond_method = :SFAAE, laser = l, target = t, - sample_t_span = (-80,80), + sample_t_interval = (-80,80), sample_t_num = 400, traj_t_final = 120, final_p_max = (2.0,2.0,2.0), @@ -186,7 +186,7 @@ using Base.Threads init_cond_method = :SFA, laser = l, target = t, - sample_t_span = (-80,80), + sample_t_interval = (-80,80), sample_t_num = 400, traj_t_final = 120, final_p_max = (2.0,2.0,2.0), @@ -213,7 +213,7 @@ using Base.Threads init_cond_method = :MOADK, laser = l, target = t, - sample_t_span = (-80,80), + sample_t_interval = (-80,80), sample_t_num = 400, traj_t_final = 120, final_p_max = (2.0,2.0,2.0), @@ -238,7 +238,7 @@ using Base.Threads init_cond_method = :WFAT, laser = l, target = t, - sample_t_span = (-80,80), + sample_t_interval = (-80,80), sample_t_num = 400, traj_t_final = 120, final_p_max = (2.0,2.0,2.0), From 6bf4f870eed36e5a864eeb09fe6f403eb5590764 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Sat, 15 Jul 2023 22:53:23 +0800 Subject: [PATCH 29/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- .gitignore | 2 +- docs/src/manual3_main_method.md | 34 +++++++++++++++++++++++++++++---- 2 files changed, 31 insertions(+), 5 deletions(-) diff --git a/.gitignore b/.gitignore index 3b76169..b1199e5 100644 --- a/.gitignore +++ b/.gitignore @@ -1,3 +1,3 @@ docs/build/ test/tmp* -test/performSFI_test_output \ No newline at end of file +test/performSFI_test_output/ diff --git a/docs/src/manual3_main_method.md b/docs/src/manual3_main_method.md index b9926ab..d653473 100644 --- a/docs/src/manual3_main_method.md +++ b/docs/src/manual3_main_method.md @@ -142,16 +142,42 @@ specifying `ExpRate` would not add any prefix besides the exponential term; - `adk_tun_exit = <:IpF|:FDM|:Para>` -Tunneling exit method for atomic ADK methods (when `init_cond_method==:ADK`) (default :IpF). +Tunneling exit method for atomic ADK methods (when `init_cond_method==:ADK`) (default `:IpF`). Cf. [Tunneling Exit Methods For Atomic ADK](@ref tun_exit_atomic_adk). + ## Sampling Methods and Parameters -### Step-Sampling +In *SemiclassicalSFI.jl* the initial electrons are sampled in the ``(t_{\mathrm{r}},k_d,k_z)`` coordinate, where ``k_d`` denotes the initial momentum's component in the ``xy`` plane (which is perpendicular to the electric field). +There are two ways of sampling in these coordinates, namely *step sampling* and *Monte-Carlo sampling*. + +- `sample_monte_carlo = false` : Determines whether Monte-Carlo sampling is used when generating electron samples (default `false`). + +- `sample_t_interval = (start,stop)` : Time interval in which the initial electrons are sampled. + +- `sample_t_num` : Number of time samples. + +### Step Sampling + +In the step sampling scheme, the `sample_t_num` time samples are uniformly distributed in the interval `sample_t_interval`. +In each time sample, a batch of electrons of different initial conditions are launched and collected, whose initial momenta ``\bm{k}_\perp`` are distributed on a Cartesian grid ``(k_d,k_z)``. +The Cartesian grid is defined by the following parameters: + +- `ss_kd_max`, `ss_kd_num`, `ss_kz_max`, `ss_kz_num` + +In the ``k_d`` dimension, `ss_kd_num` samples distribute uniformly in the interval (-`ss_kd_max`,`ss_kd_max`); +and in the ``k_z`` dimension, there are `ss_kz_num` equidistant samples in the interval (-`ss_kz_max`,`ss_kz_max`). + +The step sampling method is supported for all initial condition methods. + +### Monte-Carlo Sampling -### Monte-Carlo-Sampling +In the Monte-Carlo sampling scheme, the `sample_t_num` time samples are randomly chosen in the `sample_t_interval`; +A batch containing `mc_t_batch_size` electrons would be sampled in a single time sample, the electrons' initial momenta ``\bm{k}_\perp`` are also randomly sampled inside a circle ``k_d^2+k_z^2 \leq k_{\perp\mathrm{max}}^2``, where the ``k_{\perp\mathrm{max}}^2`` is defined in the parameter as `mc_kt_max`. +- `mc_t_batch_size` : Number of electron samples in a single time sample. +- `mc_kt_max` : Maximum value of momentum's transversal component (perpendicular to field direction). ## Trajectory Simulation @@ -161,7 +187,7 @@ Cf. [Tunneling Exit Methods For Atomic ADK](@ref tun_exit_atomic_adk). ### Accuracy Control -### GPU Acceleration +### GPU Acceleration (Experimental) ## Final Electron Collecting & Saving From 2c3893419391d24dc9ccf127f32d5b177fb6be1e Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Sat, 22 Jul 2023 09:17:53 +0800 Subject: [PATCH 30/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/src/manual3_main_method.md | 46 ++++++++++++++++--- ...ry2_trajectory_simulation_phase_methods.md | 33 ++++++++++--- src/SemiclassicalSFI.jl | 8 ++-- 3 files changed, 71 insertions(+), 16 deletions(-) diff --git a/docs/src/manual3_main_method.md b/docs/src/manual3_main_method.md index d653473..4983368 100644 --- a/docs/src/manual3_main_method.md +++ b/docs/src/manual3_main_method.md @@ -154,13 +154,13 @@ There are two ways of sampling in these coordinates, namely *step sampling* and - `sample_monte_carlo = false` : Determines whether Monte-Carlo sampling is used when generating electron samples (default `false`). -- `sample_t_interval = (start,stop)` : Time interval in which the initial electrons are sampled. +- `sample_t_intv = (start,stop)` : Time interval in which the initial electrons are sampled. - `sample_t_num` : Number of time samples. ### Step Sampling -In the step sampling scheme, the `sample_t_num` time samples are uniformly distributed in the interval `sample_t_interval`. +In the step sampling scheme, the `sample_t_num` time samples are uniformly distributed in the interval `sample_t_intv`. In each time sample, a batch of electrons of different initial conditions are launched and collected, whose initial momenta ``\bm{k}_\perp`` are distributed on a Cartesian grid ``(k_d,k_z)``. The Cartesian grid is defined by the following parameters: @@ -173,25 +173,59 @@ The step sampling method is supported for all initial condition methods. ### Monte-Carlo Sampling -In the Monte-Carlo sampling scheme, the `sample_t_num` time samples are randomly chosen in the `sample_t_interval`; -A batch containing `mc_t_batch_size` electrons would be sampled in a single time sample, the electrons' initial momenta ``\bm{k}_\perp`` are also randomly sampled inside a circle ``k_d^2+k_z^2 \leq k_{\perp\mathrm{max}}^2``, where the ``k_{\perp\mathrm{max}}^2`` is defined in the parameter as `mc_kt_max`. +In the Monte-Carlo sampling scheme, the `sample_t_num` time samples are randomly chosen in the `sample_t_intv`; +A batch containing `mc_kp_num` electrons would be sampled in a single time sample, the electrons' initial momenta ``\bm{k}_\perp`` are also randomly sampled inside a circle ``k_d^2+k_z^2 \leq k_{\perp\mathrm{max}}^2``, where the ``k_{\perp\mathrm{max}}`` is defined in the parameter as `mc_kp_max`. + +- `mc_kp_num` : Number of kp (initial momentum which is perpendicular to field direction, two dimensional) samples in a single time sample. +- `mc_kp_max` : Maximum value of momentum's transversal component (perpendicular to field direction). + +Currently the Monte-Carlo sampling method is only supported for the ADK initial condition method. + -- `mc_t_batch_size` : Number of electron samples in a single time sample. -- `mc_kt_max` : Maximum value of momentum's transversal component (perpendicular to field direction). ## Trajectory Simulation +After preparation of the initial electrons, the electrons evolve classically in the combined potential of the nucleus and laser field, and the trajectory simulation terminates at `traj_t_final`. + +- `traj_t_final` : Time when every trajectory simulation ends. + ### Phase Methods +- `traj_phase_method = <:CTMC|:QTMC|:SCTS>` + +Method of classical trajectories' phase (default `CTMC`). +Currently `:QTMC` and `:SCTS` only support atomic cases. + +| | [ADK](@ref ADK) | [SFA](@ref SFA) | [SFA-AE](@ref SFAAE) | [WFAT](@ref WFAT) | [MO-ADK](@ref MOADK) | +| :---------------- |:-:|:-:|:-:|:-:|:-:| +| [CTMC](@ref CTMC) | ✔ | ✔ | ✔ | ✔ | ✔ | +| [QTMC](@ref QTMC) | ✔ | ✔ | ✔ | | | +| [SCTS](@ref SCTS) | ✔ | ✔ | ✔ | | | + +For more information about phase methods, cf. [Theory - Trajectory Simulation and Phase Methods](@ref theory_traj_phase). + ### Non-dipole Effect +- `traj_nondipole = false` + +Determines whether the non-dipole effect is taken account in the simulation (default `false`). + +For more information about the non-dipole effects, cf. [Theory - Non-dipole Effects on the Trajectory Motion](@ref traj_nondipole). + +Currently, all targets support the inclusion of non-dipole effects. + ### Accuracy Control ### GPU Acceleration (Experimental) + ## Final Electron Collecting & Saving +After the trajectory simulation ends, the electrons would be analyzed and collected. +Those with positive energies finally become free electrons and would reach the detectors; +while those with negative energies finally become rydberg states + ### 2D/3D Momentum Spectrum Collecting ### Rydberg Final State Collecting diff --git a/docs/src/theory2_trajectory_simulation_phase_methods.md b/docs/src/theory2_trajectory_simulation_phase_methods.md index bf3fac4..4ef3226 100644 --- a/docs/src/theory2_trajectory_simulation_phase_methods.md +++ b/docs/src/theory2_trajectory_simulation_phase_methods.md @@ -1,4 +1,4 @@ -# Theory: Trajectory Simulation and Phase Methods +# [Theory: Trajectory Simulation and Phase Methods](@id theory_traj_phase) *This section reviews the trajectory simulation procedure and the phase methods within.* @@ -10,16 +10,21 @@ Note that atomic units (a.u.) is used throughout. ```@contents Pages = ["theory2_trajectory_simulation_phase_methods.md"] +Depth = 3 ``` -## Classical Trajectory Monte Carlo (CTMC) +## [Classical Trajectory Monte Carlo (CTMC)](@id CTMC) In the CTMC, each sample electron carries a probability ``W``, following a classical trajectory, and finally ends up with a final momentum ``\bm{p}_\infty = \bm{p}|_{t=\infty}``, which is our interested physical quantity. -The tunneled electrons, each having different tunneling time, initial positions and momenta, evolve under the Newtonian equation of motion: +The tunneled electrons, each having different tunneling time, initial positions and momenta, evolve under the Hamiltonian equation: ```math -\ddot{\bm{r}} = - \bm{F}(t) - \bm{\nabla}V(\bm{r}), +\dot{\bm{r}} = \bm{\nabla}_{\bm{p}}H, \quad \dot{\bm{p}} = -\bm{\nabla}_{\bm{r}}H. +``` +The Hamiltonian reads +```math +H = \frac12 \left[ \bm{p}+\bm{A}(t) \right]^2 + V(\bm{r}), ``` where ``V(\bm{r})`` denotes the potential of the parent ion. @@ -42,7 +47,23 @@ Finally, electrons with similar final momenta (i.e., in the same small box of th [^ShvetsovShilovski_2012]: N. I. Shvetsov-Shilovski *et al.*, Ionization in elliptically polarized pulses: Multielectron polarization effects and asymmetry of photoelectron momentum distributions, *Phys. Rev. A* **85**, 023428 (2012). DOI: [10.1103/PhysRevA.85.023428](https://dx.doi.org/10.1103/PhysRevA.85.023428) -## Quantum Trajectory Monte Carlo (QTMC) +### [Non-dipole Effects on the Trajectory Motion](@id traj_nondipole) + +Dipole approximation is usually applied in the study of laser-matter interaction by neglecting the spatial dependence of the laser field, i.e., we let ``\bm{A}(\bm{r},t) = \bm{A}(t)``. +However, for lasers with high intensity or frequency, the spatial dependence of the laser becomes noticeable, the dipole approximation breaks down and we have to take non-dipole effects into account. + +To include the first-order non-dipole effects in trajectory simulation, we first refer to the spatial dependent vector potential ``\bm{A}(\bm{r},t)``, giving its first-order expansion in space coordinates: +```math +\bm{A}(\bm{r},t) = \bm{A}(t) \mathrm{e}^{\mathrm{i}\bm{k}\cdot\bm{r}} \approx \bm{A}(t) + \frac{z}{c} \bm{F}(t), +``` +where we assume that the laser propagates in ``z`` direction. +In this way we obtained the Hamiltonian which includes the first-order non-dipole effects: +```math +H = \frac12 \left[ \bm{p}+\bm{A}(t)+\frac{z}{c}\bm{F}(t) \right]^2 + V(\bm{r}). +``` + + +## [Quantum Trajectory Monte Carlo (QTMC)](@id QTMC) Compared with the CTMC, the QTMC scheme endows each electron trajectory with a quantum phase ``\Phi`` based on the Feynman path-integral approach [^Li_2014]. The phase gets acculmulated during the electron's excursion and is expressed as @@ -66,7 +87,7 @@ Therefore, in numerical implementation, the upper limit of the phase integral ca [^Li_2014]: M. Li *et al.*, Classical-quantum correspondence for above-threshold ionization, *Phys. Rev. Lett.* **112**, 113002 (2014). DOI: [10.1103/PhysRevLett.112.113002](https://dx.doi.org/10.1103/PhysRevLett.112.113002) -## Semiclassical Two-Step (SCTS) Model +## [Semiclassical Two-Step (SCTS) Model](@id SCTS) The SCTS model [^ShvetsovShilovski_2016] improves the quantum phase in the QTMC scheme, giving ```math diff --git a/src/SemiclassicalSFI.jl b/src/SemiclassicalSFI.jl index 2584b99..551ed92 100644 --- a/src/SemiclassicalSFI.jl +++ b/src/SemiclassicalSFI.jl @@ -52,12 +52,12 @@ Performs a semiclassical simulation with given parameters. ## Optional params. for all methods: - `save_path` : Output HDF5 file path. - `save_3D_spec = false` : Determines whether the 3D momentum spectrum is saved (if not, will save 2D) (default `false`). -- `traj_phase_method = <:CTMC|:QTMC|:SCTS>` : Method of classical trajectories' phase (default `CTMC`). Currently `:QTMC` and `:SCTS` only supports atom targets. -- `traj_dt = 0.1` : Time step when solving classical trajectories (default `0.1`). -- `traj_nondipole = false` : Determines whether non-dipole effect is taken account in the simulation (default `false`). +- `traj_phase_method = <:CTMC|:QTMC|:SCTS>` : Method of classical trajectories' phase (default `:CTMC`). Currently `:QTMC` and `:SCTS` only support atomic cases. +- `traj_dt = 0.1` : Time step when solving classical trajectories (in a.u.) (default `0.1`). +- `traj_nondipole = false` : Determines whether the non-dipole effect is taken account in the simulation (default `false`). - `traj_GPU = false` : [Experimental] Determines whether GPU acceleration in trajectory simulation is used (default `false`). - `sample_monte_carlo = false` : Determines whether Monte-Carlo sampling is used when generating electron samples (default `false`). Currently only supports ADK. -- `final_ryd_collect = false` : Determines whether rydberg final states are collected (default `false`). +- `final_ryd_collect = false` : Determines whether the rydberg final states are collected (default `false`). - `final_ryd_n_max` : Determines the maximum principle quantum number n for rydberg final states to be collected. ## Optional params. for atomic SFA, SFA-AE and ADK methods: From 449d545ff806034ffb7e380826e6849289f8345a Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Sun, 23 Jul 2023 00:28:27 +0800 Subject: [PATCH 31/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- docs/src/manual3_main_method.md | 68 ++++++++++++++++++++++++++++++++- src/SemiclassicalSFI.jl | 4 +- 2 files changed, 68 insertions(+), 4 deletions(-) diff --git a/docs/src/manual3_main_method.md b/docs/src/manual3_main_method.md index 4983368..38b11f1 100644 --- a/docs/src/manual3_main_method.md +++ b/docs/src/manual3_main_method.md @@ -216,18 +216,82 @@ Currently, all targets support the inclusion of non-dipole effects. ### Accuracy Control +- `traj_rtol = 1e-6` + +Relative error tolerance when solving classical trajectories using adaptive methods (default `1e-6`). + +The classical trajectories of the electrons are obtained by solving ordinary differential equations using the [OrdinaryDiffEq.jl](https://github.com/SciML/OrdinaryDiffEq.jl) package, where the solver would adjust the time-step length according to the relative error. +Stricter error tolerance is favorable if the electron moves close to the nucleus, which usually happens in a linearly polarized laser field. + ### GPU Acceleration (Experimental) +- `traj_GPU = false` + +Determines whether to enable GPU acceleration in trajectory simulation (default `false`). + +The ordinary differential equations related to the electrons' classical trajectories can also be solved by GPU via the [DiffEqGPU.jl](https://github.com/SciML/DiffEqGPU.jl) package. +The GPU acceleration now only supports the NVIDIA graphic cards, which also requires the CUDA driver to be correctly installed. +!!! note "Note: Testing GPU capability" + The test sets of this library include GPU tests, the user may run the tests of this library to check if the graphic card is ready for GPU acceleration: + ```julia + Pkg.test("SemiclassicalSFI") + # In pkg mode of REPL: + # (@v1.8) pkg> test SemiclassicalSFI + ``` + +!!! compat "Note: Experimental feature" + GPU acceleration is an experimental feature of the package and the API may change in the near future. ## Final Electron Collecting & Saving After the trajectory simulation ends, the electrons would be analyzed and collected. Those with positive energies finally become free electrons and would reach the detectors; -while those with negative energies finally become rydberg states +while those with negative energies finally fall on Rydberg states. +The collected momentum spectra and Rydberg spectra would be saved in an HDF5 file together with the simulation abstract. +This library provides some parameters to customize the collecting and saving procedure. ### 2D/3D Momentum Spectrum Collecting +- `final_p_max = (pxMax,pyMax,pzMax)` : Boundaries of final momentum spectrum collected in three dimensions. +- `final_p_num = (pxNum,pyNum,pzNum)` : Numbers of final momentum spectrum collected in three dimensions. +- `save_3D_spec = false` : Determines whether to save the 3D momentum spectrum (otherwise 2D) (default `false`). + +Electrons with positive final energies would be collected and placed on the 3D momentum grid determined by `final_p_max` and `final_p_num`. +When setting `save_3D_spec = false`, the three-dimensional final momentum spectrum would be squashed into two-dimensional ones (by summing over the z axis). + +The ``p_x``, ``p_y`` and ``p_z`` grids would be saved in entries that are named after `px`, `py` and `pz` respectively in the output file, and the final momentum spectrum would be saved in the `momentum_spec_2D` or `momentum_spec_3D` entry. + ### Rydberg Final State Collecting -### Output File Name +- `final_ryd_collect = false` : Determines whether the rydberg final states are collected (default `false`). +- `final_ryd_n_max` : Determines the maximum principle quantum number n for rydberg final states to be collected. + +Rydberg final states would be collected if `final_ryd_collect` is set to `true`. +Only Rydberg states with principle quantum number that below `final_ryd_n_max` would be collected. + +The Rydberg spectrum is saved as a three-dimensional array in the entry named after `ryd_spec` in the output file. +To get the probability of Rydberg state at ``(n,l,m)``, index with the indices `(n,l+1,m+final_ryd_n_max)`. + +### Output File + +- `save_path` : Output HDF5 file path. + +The output HDF5 file would be saved in the `save_path`. +If the parameter is left unspecified or an error occurs when trying to write to the specified path, the output path would be set to `./SCSFI-yyyymmdd-hhmmss.h5`. + +Apart from the information related to the momentum and Rydberg spectrum, an abstract encoded in YAML, which contains necessary input parameters, is also saved in the `abstract` entry of the output file. + +The output file can be opened and accessed using the [HDF5.jl](https://github.com/JuliaIO/HDF5.jl) or [JLD2.jl](https://github.com/JuliaIO/JLD2.jl) packages. +Below shows the structure of a typical output file. + +``` +🗂️ HDF5.File +├─ 🔢 abstract +├─ 🔢 ion_prob +├─ 🔢 ion_prob_uncollected +├─ 🔢 momentum_spec_2D +├─ 🔢 px +└─ 🔢 py +``` + diff --git a/src/SemiclassicalSFI.jl b/src/SemiclassicalSFI.jl index b3f1650..71819ab 100644 --- a/src/SemiclassicalSFI.jl +++ b/src/SemiclassicalSFI.jl @@ -51,11 +51,11 @@ Performs a semiclassical simulation with given parameters. ## Optional params. for all methods: - `save_path` : Output HDF5 file path. -- `save_3D_spec = false` : Determines whether the 3D momentum spectrum is saved (if not, will save 2D) (default `false`). +- `save_3D_spec = false` : Determines whether to save the 3D momentum spectrum (otherwise 2D) (default `false`). - `traj_phase_method = <:CTMC|:QTMC|:SCTS>` : Method of classical trajectories' phase (default `:CTMC`). Currently `:QTMC` and `:SCTS` only support atomic cases. - `traj_rtol = 1e-6` : Relative error tolerance when solving classical trajectories using adaptive methods (default `1e-6`). - `traj_nondipole = false` : Determines whether the non-dipole effect is taken account in the simulation (default `false`). -- `traj_GPU = false` : [Experimental] Determines whether GPU acceleration in trajectory simulation is used (default `false`). +- `traj_GPU = false` : [Experimental] Determines whether to enable GPU acceleration in trajectory simulation (default `false`). - `sample_monte_carlo = false` : Determines whether Monte-Carlo sampling is used when generating electron samples (default `false`). Currently only supports ADK. - `final_ryd_collect = false` : Determines whether the rydberg final states are collected (default `false`). - `final_ryd_n_max` : Determines the maximum principle quantum number n for rydberg final states to be collected. From 920740d4f45444ff0e67b2cbcb9f8dff156ce9bd Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Sun, 23 Jul 2023 10:59:11 +0800 Subject: [PATCH 32/43] doc(doc/v1.4/nightly) Nightly update documentation for v1.4 --- .gitignore | 1 + Manifest.toml | 2 +- Project.toml | 5 +- docs/src/assets/manual2_lasers_azimuth.svg | 3674 +++++++ docs/src/assets/manual2_lasers_cep.svg | 5072 +++++++++ docs/src/assets/manual2_lasers_ellip.svg | 5050 +++++++++ docs/src/assets/manual2_lasers_env_cos2.svg | 6018 +++++++++++ docs/src/assets/manual2_lasers_env_cos4.svg | 5971 +++++++++++ .../assets/manual2_lasers_env_gaussian.svg | 9237 +++++++++++++++++ .../assets/manual2_lasers_env_trapezoidal.svg | 5922 +++++++++++ docs/src/index.md | 16 +- docs/src/manual2_lasers.md | 207 +- docs/src/manual3_main_method.md | 9 + docs/src/plot_manual2.jl | 203 + 14 files changed, 41178 insertions(+), 209 deletions(-) create mode 100644 docs/src/assets/manual2_lasers_azimuth.svg create mode 100644 docs/src/assets/manual2_lasers_cep.svg create mode 100644 docs/src/assets/manual2_lasers_ellip.svg create mode 100644 docs/src/assets/manual2_lasers_env_cos2.svg create mode 100644 docs/src/assets/manual2_lasers_env_cos4.svg create mode 100644 docs/src/assets/manual2_lasers_env_gaussian.svg create mode 100644 docs/src/assets/manual2_lasers_env_trapezoidal.svg create mode 100644 docs/src/plot_manual2.jl diff --git a/.gitignore b/.gitignore index b1199e5..db08640 100644 --- a/.gitignore +++ b/.gitignore @@ -1,3 +1,4 @@ +.vscode/ docs/build/ test/tmp* test/performSFI_test_output/ diff --git a/Manifest.toml b/Manifest.toml index 0750612..260f067 100644 --- a/Manifest.toml +++ b/Manifest.toml @@ -2,7 +2,7 @@ julia_version = "1.8.5" manifest_format = "2.0" -project_hash = "c5a0d0a48a7ac8aac76d6aeefb2a7af7894418b8" +project_hash = "43adb1090b100b55872c990186d8a7ee82e37180" [[deps.ADTypes]] git-tree-sha1 = "e58c18d2312749847a74f5be80bb0fa53da102bd" diff --git a/Project.toml b/Project.toml index 2bafa07..cb506d8 100644 --- a/Project.toml +++ b/Project.toml @@ -7,7 +7,6 @@ version = "1.4.0-dev" CUDA = "052768ef-5323-5732-b1bb-66c8b64840ba" Dates = "ade2ca70-3891-5945-98fb-dc099432e06a" DiffEqGPU = "071ae1c0-96b5-11e9-1965-c90190d839ea" -Documenter = "e30172f5-a6a5-5a46-863b-614d45cd2de4" Einsum = "b7d42ee7-0b51-5a75-98ca-779d3107e4c0" Folds = "41a02a25-b8f0-4f67-bc48-60067656b558" ForwardDiff = "f6369f11-7733-5829-9624-2563aa707210" @@ -31,9 +30,9 @@ YAML = "ddb6d928-2868-570f-bddf-ab3f9cf99eb6" libcint_jll = "574b78ca-bebd-517c-801d-4735c93a9686" [compat] -OrdinaryDiffEq = "≥ 6.51" -DiffEqGPU = "≥ 2.4.1" CUDA = "≥ 4.0" +DiffEqGPU = "≥ 2.4.1" +OrdinaryDiffEq = "≥ 6.51" julia = "≥ 1.7" [extras] diff --git a/docs/src/assets/manual2_lasers_azimuth.svg b/docs/src/assets/manual2_lasers_azimuth.svg new file mode 100644 index 0000000..38dd14c --- /dev/null +++ b/docs/src/assets/manual2_lasers_azimuth.svg @@ -0,0 +1,3674 @@ + + + + + + + + 2023-07-23T10:56:32.727728 + image/svg+xml + + + Matplotlib v3.7.1, https://matplotlib.org/ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 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b/docs/src/assets/manual2_lasers_env_cos4.svg new file mode 100644 index 0000000..de528b2 --- /dev/null +++ b/docs/src/assets/manual2_lasers_env_cos4.svg @@ -0,0 +1,5971 @@ + + + + + + + + 2023-07-23T10:56:34.336730 + image/svg+xml + + + Matplotlib v3.7.1, https://matplotlib.org/ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 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+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/docs/src/index.md b/docs/src/index.md index 392739a..fc97ba7 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -39,9 +39,9 @@ After decades of accumulation of research and development, the trajectory simula - *Minimum prerequisites* : Julia ≥1.7 -- *GPU acceleration of traj. simulation* : a supported graphic card (NVIDIA is suggested) +- *GPU acceleration of traj. simulation* : a supported graphic card (NVIDIA) -- *MOADK and WFAT features* : Linux or MacOS platform, Python 3 with the [PySCF](https://github.com/pyscf/pyscf) python package installed and the [PyCall.jl](https://github.com/JuliaPy/PyCall.jl) package successfully built. +- *MOADK and WFAT features* : Linux or macOS platform, Python 3 with the [PySCF](https://github.com/pyscf/pyscf) python package installed and the [PyCall.jl](https://github.com/JuliaPy/PyCall.jl) package successfully built. ### Installing the package @@ -54,7 +54,7 @@ Pkg.add(url="https://github.com/TheStarAlight/SemiclassicalSFI.jl.git") # (@v1.8) pkg> add https://github.com/TheStarAlight/SemiclassicalSFI.jl.git ``` -It is suggested to test the package to check if the functions check if the key features (e.g., GPU acceleration and molecular calculation) work on your platform: +It is suggested to test the package to check if the functions check if some special features (e.g., GPU acceleration and molecular calculation) work on your platform: ```julia Pkg.test("SemiclassicalSFI") @@ -66,7 +66,7 @@ Pkg.test("SemiclassicalSFI") Sometimes the precompilation of the package and its dependencies fails, which usually happens on SciML's packages. Under such circumstances, try to delete the compiled julia code (usually stored in `~/.julia/compiled/`) and precompile again. - If the problem still exists after precompiling from scratch, you may try switching the SciML dependencies' versions in the julia, which is done by specifying the version when adding the packages: + If the problem still exists after precompiling from scratch, you may try switching the dependencies' versions in the julia, which is done by specifying the version when adding the packages: ```julia using Pkg Pkg.add(name="package_name", version="1.0") @@ -74,11 +74,11 @@ Pkg.test("SemiclassicalSFI") # (@v1.8) pkg> add package_name@1.0 ``` - It is shown that *OrdinaryDiffEq@6.51* and *DiffEqGPU@1.26* runs well on Windows 10 (10.0.19044), Ubuntu (22.04.1 LTS) and Manjaro Linux (?). + It is shown that *OrdinaryDiffEq@6.53.3* and *DiffEqGPU@2.4.1* runs well on Windows 10 (10.0.19044) and WSL Ubuntu (22.04.1 LTS). ### Configuring Python and PySCF -Currently the [MO-ADK](@ref MOADK) and [WFAT](@ref WFAT) features related to molecules rely on the [PySCF](https://github.com/pyscf/pyscf) python package, which doesn't support Windows platform. *SemiclassicalSFI.jl* calls the PySCF using the [PyCall.jl](https://github.com/JuliaPy/PyCall.jl) package. There are two ways to set up the Python environment used by PyCall, here we suggest using your local Python environment for convenience. +Currently the [MO-ADK](@ref MOADK) and [WFAT](@ref WFAT) features related to molecules rely on the [PySCF](https://github.com/pyscf/pyscf) python package. *SemiclassicalSFI.jl* calls the PySCF using the [PyCall.jl](https://github.com/JuliaPy/PyCall.jl) package. There are two ways to set up the Python environment used by PyCall, here we suggest using your local Python environment for convenience. To correctly set up the configuration of PyCall, first, set the `PYTHON` environment variable to your Python executable, and build the PyCall package: @@ -94,6 +94,10 @@ And don't forget to install PySCF in your Python via pip: $ pip3 install pyscf ``` +!!! note "Note" + Since the PySCF does not support the Windows, the molecular calculation must be performed on a Linux or macOS platform. + However, for Windows users, they may install the [WSL](https://learn.microsoft.com/en-us/windows/wsl/install) (Windows Subsystem for Linux), which supports the PySCF. + ## Contributors diff --git a/docs/src/manual2_lasers.md b/docs/src/manual2_lasers.md index 19bcf2d..123816c 100644 --- a/docs/src/manual2_lasers.md +++ b/docs/src/manual2_lasers.md @@ -20,8 +20,6 @@ CurrentModule = SemiclassicalSFI.Lasers ```@setup manual_lasers using SemiclassicalSFI using SemiclassicalSFI.Lasers -using Plots -pyplot() ``` @@ -80,175 +78,21 @@ Ax(0.0) The ellipticity ``\varepsilon`` defines the polarization type of the laser field. For special cases, `0` indicates linear polarization and `±1` indicates circular polarization. The electric field rotates clockwise for positive ellipticities and counter-clockwise for negative ones. -```@setup manual_lasers -l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0) -F0 = LaserF0(l) -Fx = LaserFx(l) -Fy = LaserFy(l) -t = -400:1:400 -Fxt = Fx.(t)/F0 -Fyt = Fy.(t)/F0 -color = RGB(0/255,154/255,250/255) -color_trans = RGBA(0/255,154/255,250/255,0.3) -f1=plot(t,Fxt,Fyt, label="ε=0.0", color=color) -plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) -plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) -plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) -plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) -plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") - -l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0.5) -F0 = LaserF0(l) -Fx = LaserFx(l) -Fy = LaserFy(l) -t = -400:1:400 -Fxt = Fx.(t)/F0 -Fyt = Fy.(t)/F0 -color = RGB(255/255,127/255,24/255) -color_trans = RGBA(255/255,127/255,24/255,0.3) -f2=plot(t,Fxt,Fyt, label="ε=0.5", color=color) -plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) -plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) -plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) -plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) -plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") - -l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=1.0) -F0 = LaserF0(l) -Fx = LaserFx(l) -Fy = LaserFy(l) -t = -400:1:400 -Fxt = Fx.(t)/F0 -Fyt = Fy.(t)/F0 -color = RGB(44/255,160/255,44/255) -color_trans = RGBA(44/255,160/255,44/255,0.3) -f3=plot(t,Fxt,Fyt, label="ε=1.0", color=color) -plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) -plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) -plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) -plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) -plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") - -l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=-1.0) -F0 = LaserF0(l) -Fx = LaserFx(l) -Fy = LaserFy(l) -t = -400:1:400 -Fxt = Fx.(t)/F0 -Fyt = Fy.(t)/F0 -color = RGB(214/255,39/255,40/255) -color_trans = RGBA(214/255,39/255,40/255,0.3) -f4=plot(t,Fxt,Fyt, label="ε=-1.0", color=color) -plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) -plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) -plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) -plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) -plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") - -f=plot(f1,f2,f3,f4, layout=(2,2), size=(1000,800), fmt=:svg) -savefig("./manual2_lasers_ellip.svg") -``` -![manual2_lasers_ellip.svg](manual2_lasers_ellip.svg) +![manual2_lasers_ellip.svg](./assets/manual2_lasers_ellip.svg) ### Azimuth of Principle Axis The azimuth angle ``\varphi`` of the principle axis defines a clockwise rotation of the laser field in the polarization plane. -```@setup manual_lasers -l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, azi=0π) -F0 = LaserF0(l) -Fx = LaserFx(l) -Fy = LaserFy(l) -t = -400:1:400 -Fxt = Fx.(t)/F0 -Fyt = Fy.(t)/F0 -color = RGB(0/255,154/255,250/255) -color_trans = RGBA(0/255,154/255,250/255,0.3) -f1=plot(t,Fxt,Fyt, label="azi=0", color=color) -plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) -plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) -plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) -plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) -plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") - -l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, azi=π/6) -F0 = LaserF0(l) -Fx = LaserFx(l) -Fy = LaserFy(l) -t = -400:1:400 -Fxt = Fx.(t)/F0 -Fyt = Fy.(t)/F0 -color = RGB(255/255,127/255,24/255) -color_trans = RGBA(255/255,127/255,24/255,0.3) -f2=plot(t,Fxt,Fyt, label="azi=π/6 (30°)", color=color) -plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) -plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) -plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) -plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) -plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") - -l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, azi=π/3) -F0 = LaserF0(l) -Fx = LaserFx(l) -Fy = LaserFy(l) -t = -400:1:400 -Fxt = Fx.(t)/F0 -Fyt = Fy.(t)/F0 -color = RGB(44/255,160/255,44/255) -color_trans = RGBA(44/255,160/255,44/255,0.3) -f3=plot(t,Fxt,Fyt, label="azi=π/3 (60°)", color=color) -plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) -plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) -plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) -plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) -plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") - -l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, azi=π/2) -F0 = LaserF0(l) -Fx = LaserFx(l) -Fy = LaserFy(l) -t = -400:1:400 -Fxt = Fx.(t)/F0 -Fyt = Fy.(t)/F0 -color = RGB(214/255,39/255,40/255) -color_trans = RGBA(214/255,39/255,40/255,0.3) -f4=plot(t,Fxt,Fyt, label="azi=π/2 (90°)", color=color) -plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) -plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) -plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) -plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) -plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") - -f=plot(f1,f2,f3,f4, layout=(2,2), size=(1000,800), fmt=:svg) -savefig("./manual2_lasers_azimuth.svg") -``` -![manual2_lasers_azimuth.svg](manual2_lasers_azimuth.svg) +![manual2_lasers_azimuth.svg](./assets/manual2_lasers_azimuth.svg) ### Carrier-Envelope-Phase (CEP) The carrier-envelope-phase (CEP) ``\phi`` is the difference between the optical phase of the carrier wave and the envelope position. For few-cycle laser pulses, the influence of the CEP to the laser-matter interaction becomes significant. -```@setup manual_lasers -t = -400:1:400 -l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, cep=0) -plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.1, label=:none) -plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.1, label=:none) - -l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, cep=0) -plot!(t, LaserAx(l).(t) ./ LaserA0(l), label="CEP=0", color=RGB(64/255,183/255,173/255)) -l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, cep=π/3) -plot!(t, LaserAx(l).(t) ./ LaserA0(l), label="CEP=π/3", color=RGB(52/255,143/255,167/255)) -l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, cep=2π/3) -plot!(t, LaserAx(l).(t) ./ LaserA0(l), label="CEP=2π/3", color=RGB(55/255,101/255,158/255)) -l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, cep=π) -plot!(t, LaserAx(l).(t) ./ LaserA0(l), label="CEP=π", color=RGB(65/255,61/255,163/255)) - -f=plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-300,300), ylim=(-1.05,1.05), size=(500,400), framestyle=:box, fmt=:svg) -savefig("./manual2_lasers_cep.svg") -``` -![manual2_lasers_cep.svg](manual2_lasers_cep.svg) +![manual2_lasers_cep.svg](./assets/manual2_lasers_cep.svg) ## Cos⁴-envelope Laser @@ -275,16 +119,8 @@ The following shows an example of [`Cos4Laser`](@ref) and its envelope shape. Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) ``` -```@setup manual_lasers -t = -600:1:600 -l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) -plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) -plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) -plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) -plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-600,600), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) -savefig("./manual2_lasers_env_cos4.svg") -``` -![manual2_lasers_env_cos4.svg](manual2_lasers_env_cos4.svg) +![manual2_lasers_env_cos4.svg](./assets/manual2_lasers_env_cos4.svg) + ## Cos²-envelope Laser @@ -309,16 +145,7 @@ The following shows an example of [`Cos2Laser`](@ref) and its envelope shape. Cos2Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) ``` -```@setup manual_lasers -t = -600:1:600 -l = Cos2Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) -plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) -plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) -plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) -plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-600,600), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) -savefig("./manual2_lasers_env_cos2.svg") -``` -![manual2_lasers_env_cos2.svg](manual2_lasers_env_cos2.svg) +![manual2_lasers_env_cos2.svg](./assets/manual2_lasers_env_cos2.svg) ## Gaussian-envelope Laser @@ -341,16 +168,7 @@ An example of [`GaussianLaser`](@ref) and its envelope shape are shown as follow GaussianLaser(peak_int=1e14, wave_len=800.0, FWHM_duration=1103.2, ellip=0) ``` -```@setup manual_lasers -t = -1000:1:1000 -l = GaussianLaser(peak_int=1e14, wave_len=800.0, FWHM_duration=1103.2, ellip=0) -plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) -plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) -plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) -plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-1000,1000), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) -savefig("./manual2_lasers_env_gaussian.svg") -``` -![manual2_lasers_env_gaussian.svg](manual2_lasers_env_gaussian.svg) +![manual2_lasers_env_gaussian.svg](./assets/manual2_lasers_env_gaussian.svg) ## Trapezoidal-envelope Laser @@ -386,14 +204,5 @@ l = TrapezoidalLaser( ellip=0, t_shift=-551.6) ``` -```@setup manual_lasers -t = -600:1:600 -l = TrapezoidalLaser(peak_int=1e14, wave_len=800.0, cyc_num_turn_on=3, cyc_num_turn_off=3, cyc_num_const=4, ellip=0, t_shift=-551.6) -plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) -plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) -plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) -plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-600,600), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) -savefig("./manual2_lasers_env_trapezoidal.svg") -``` -![manual2_lasers_env_trapezoidal.svg](manual2_lasers_env_trapezoidal.svg) +![manual2_lasers_env_trapezoidal.svg](./assets/manual2_lasers_env_trapezoidal.svg) diff --git a/docs/src/manual3_main_method.md b/docs/src/manual3_main_method.md index 38b11f1..95a78e3 100644 --- a/docs/src/manual3_main_method.md +++ b/docs/src/manual3_main_method.md @@ -93,6 +93,14 @@ and can be obtained through the [`MolRotation`](@ref) method: MolRotation(mol) ``` +!!! note "Note: Testing molecular calculation setup" + The test sets of this library include molecular calculations, the user may run the tests of this library to check if the environment is correctly set up for molecular calculation: + ```julia + using Pkg + Pkg.test("SemiclassicalSFI") + # In pkg mode of REPL: + # (@v1.8) pkg> test SemiclassicalSFI + ``` ## Initial Condition Methods @@ -235,6 +243,7 @@ The GPU acceleration now only supports the NVIDIA graphic cards, which also requ !!! note "Note: Testing GPU capability" The test sets of this library include GPU tests, the user may run the tests of this library to check if the graphic card is ready for GPU acceleration: ```julia + using Pkg Pkg.test("SemiclassicalSFI") # In pkg mode of REPL: # (@v1.8) pkg> test SemiclassicalSFI diff --git a/docs/src/plot_manual2.jl b/docs/src/plot_manual2.jl new file mode 100644 index 0000000..bddfa73 --- /dev/null +++ b/docs/src/plot_manual2.jl @@ -0,0 +1,203 @@ +# code to generate plots used in manual2_lasers.md + +using SemiclassicalSFI +using SemiclassicalSFI.Lasers +using Plots +pyplot() + +# ======================= + +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0) +F0 = LaserF0(l) +Fx = LaserFx(l) +Fy = LaserFy(l) +t = -400:1:400 +Fxt = Fx.(t)/F0 +Fyt = Fy.(t)/F0 +color = RGB(0/255,154/255,250/255) +color_trans = RGBA(0/255,154/255,250/255,0.3) +f1=plot(t,Fxt,Fyt, label="ε=0.0", color=color) +plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) +plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) +plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) +plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") + +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0.5) +F0 = LaserF0(l) +Fx = LaserFx(l) +Fy = LaserFy(l) +t = -400:1:400 +Fxt = Fx.(t)/F0 +Fyt = Fy.(t)/F0 +color = RGB(255/255,127/255,24/255) +color_trans = RGBA(255/255,127/255,24/255,0.3) +f2=plot(t,Fxt,Fyt, label="ε=0.5", color=color) +plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) +plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) +plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) +plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") + +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=1.0) +F0 = LaserF0(l) +Fx = LaserFx(l) +Fy = LaserFy(l) +t = -400:1:400 +Fxt = Fx.(t)/F0 +Fyt = Fy.(t)/F0 +color = RGB(44/255,160/255,44/255) +color_trans = RGBA(44/255,160/255,44/255,0.3) +f3=plot(t,Fxt,Fyt, label="ε=1.0", color=color) +plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) +plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) +plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) +plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") + +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=-1.0) +F0 = LaserF0(l) +Fx = LaserFx(l) +Fy = LaserFy(l) +t = -400:1:400 +Fxt = Fx.(t)/F0 +Fyt = Fy.(t)/F0 +color = RGB(214/255,39/255,40/255) +color_trans = RGBA(214/255,39/255,40/255,0.3) +f4=plot(t,Fxt,Fyt, label="ε=-1.0", color=color) +plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) +plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) +plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) +plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") + +f=plot(f1,f2,f3,f4, layout=(2,2), size=(1000,800), fmt=:svg) +savefig("./docs/src/assets/manual2_lasers_ellip.svg") + +# ======================= + +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, azi=0π) +F0 = LaserF0(l) +Fx = LaserFx(l) +Fy = LaserFy(l) +t = -400:1:400 +Fxt = Fx.(t)/F0 +Fyt = Fy.(t)/F0 +color = RGB(0/255,154/255,250/255) +color_trans = RGBA(0/255,154/255,250/255,0.3) +f1=plot(t,Fxt,Fyt, label="azi=0", color=color) +plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) +plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) +plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) +plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") + +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, azi=π/6) +F0 = LaserF0(l) +Fx = LaserFx(l) +Fy = LaserFy(l) +t = -400:1:400 +Fxt = Fx.(t)/F0 +Fyt = Fy.(t)/F0 +color = RGB(255/255,127/255,24/255) +color_trans = RGBA(255/255,127/255,24/255,0.3) +f2=plot(t,Fxt,Fyt, label="azi=π/6 (30°)", color=color) +plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) +plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) +plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) +plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") + +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, azi=π/3) +F0 = LaserF0(l) +Fx = LaserFx(l) +Fy = LaserFy(l) +t = -400:1:400 +Fxt = Fx.(t)/F0 +Fyt = Fy.(t)/F0 +color = RGB(44/255,160/255,44/255) +color_trans = RGBA(44/255,160/255,44/255,0.3) +f3=plot(t,Fxt,Fyt, label="azi=π/3 (60°)", color=color) +plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) +plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) +plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) +plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") + +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, azi=π/2) +F0 = LaserF0(l) +Fx = LaserFx(l) +Fy = LaserFy(l) +t = -400:1:400 +Fxt = Fx.(t)/F0 +Fyt = Fy.(t)/F0 +color = RGB(214/255,39/255,40/255) +color_trans = RGBA(214/255,39/255,40/255,0.3) +f4=plot(t,Fxt,Fyt, label="azi=π/2 (90°)", color=color) +plot!(repeat([-400],length(t)),Fxt,Fyt, label=:none, color=color_trans) +plot!(t,Fxt,repeat([-1.0],length(t)), label=:none, color=color_trans) +plot!(t,repeat([1.0],length(t)),Fyt, label=:none, color=color_trans) +plot!(xlim=(-400,400),ylim=(-1,1),zlim=(-1,1)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$F_x/F_0$", zlabel=raw"$F_y/F_0$") + +f=plot(f1,f2,f3,f4, layout=(2,2), size=(1000,800), fmt=:svg) +savefig("./docs/src/assets/manual2_lasers_azimuth.svg") + +# ======================= + +t = -400:1:400 +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, cep=0) +plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.1, label=:none) +plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.1, label=:none) + +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, cep=0) +plot!(t, LaserAx(l).(t) ./ LaserA0(l), label="CEP=0", color=RGB(64/255,183/255,173/255)) +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, cep=π/3) +plot!(t, LaserAx(l).(t) ./ LaserA0(l), label="CEP=π/3", color=RGB(52/255,143/255,167/255)) +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, cep=2π/3) +plot!(t, LaserAx(l).(t) ./ LaserA0(l), label="CEP=2π/3", color=RGB(55/255,101/255,158/255)) +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=6, ellip=0, cep=π) +plot!(t, LaserAx(l).(t) ./ LaserA0(l), label="CEP=π", color=RGB(65/255,61/255,163/255)) + +f=plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-300,300), ylim=(-1.05,1.05), size=(500,400), framestyle=:box, fmt=:svg) +savefig("./docs/src/assets/manual2_lasers_cep.svg") + +# ======================= + +t = -600:1:600 +l = Cos4Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) +plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) +plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) +plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-600,600), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) +savefig("./docs/src/assets/manual2_lasers_env_cos4.svg") + +# ======================= + +t = -600:1:600 +l = Cos2Laser(peak_int=1e14, wave_len=800.0, cyc_num=10, ellip=0) +plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) +plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) +plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-600,600), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) +savefig("./docs/src/assets/manual2_lasers_env_cos2.svg") + +# ======================= + +t = -1000:1:1000 +l = GaussianLaser(peak_int=1e14, wave_len=800.0, FWHM_duration=1103.2, ellip=0) +plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) +plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) +plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-1000,1000), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) +savefig("./docs/src/assets/manual2_lasers_env_gaussian.svg") + +# ======================= + +t = -600:1:600 +l = TrapezoidalLaser(peak_int=1e14, wave_len=800.0, cyc_num_turn_on=3, cyc_num_turn_off=3, cyc_num_const=4, ellip=0, t_shift=-551.6) +plot(t, UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) +plot!(t, -1 .* UnitEnvelope(l).(t), color=:gray, fill=0, α=0.2) +plot!(t, LaserAx(l).(t) ./ LaserA0(l), color=RGB(0/255,154/255,250/255)) +plot!(xlabel=raw"$t$/a.u.", ylabel=raw"$f_\mathrm{env}$", xlim=(-600,600), ylim=(-1.05,1.05), legend=:none, size=(500,400), framestyle=:box, fmt=:svg) +savefig("./docs/src/assets/manual2_lasers_env_trapezoidal.svg") From 7c71f71e32384e6fdf935f63ba3930e834730fac Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Sun, 23 Jul 2023 14:07:50 +0800 Subject: [PATCH 33/43] doc(doc/v1.4) Update documentation for v1.4. Now the main part of the documentation finishes. --- docs/src/manual3_main_method.md | 3 +++ ...heory2_trajectory_simulation_phase_methods.md | 16 ++++++++-------- 2 files changed, 11 insertions(+), 8 deletions(-) diff --git a/docs/src/manual3_main_method.md b/docs/src/manual3_main_method.md index 95a78e3..9dd9605 100644 --- a/docs/src/manual3_main_method.md +++ b/docs/src/manual3_main_method.md @@ -57,6 +57,9 @@ mol = Molecule(atoms=["C","O"], atom_coords=[0 0 -0.180; 0 0 0.950], data_path="./Molecule_CarbonMonoxide.h5") ``` +!!! note "Unit of the atom coordinates" + The input of the atom coordinates is in **Angstrom (Å)**, which is not atomic unit (Bohr). 1 Bohr = 0.53 Å. + !!! note "Data saving of the Molecule object" If the user specifies `data_path` in the constructor method of `Molecule`, the data would be automatically saved each time the user invokes the [`MolCalcMOADKCoeff!`](@ref) and [`MolCalcWFATData!`](@ref). However, if doesn't specify (in case the user does not wish to save the data), the data would not be saved, and the user has to manually invoke [`MolSaveDataAs`](@ref) to save the data afterwards. diff --git a/docs/src/theory2_trajectory_simulation_phase_methods.md b/docs/src/theory2_trajectory_simulation_phase_methods.md index 4ef3226..fed411e 100644 --- a/docs/src/theory2_trajectory_simulation_phase_methods.md +++ b/docs/src/theory2_trajectory_simulation_phase_methods.md @@ -40,7 +40,7 @@ At a distance from the parent ion, the electron interacts with the potential's C ``` where ``\bm{r},\bm{p}`` are quantities of the electron at any time after the laser ends. This scheme applies for electrons with positive energy, which are able to finally escape the parent ion and reach the detector. -For electrons with negative energy, we assume that they finally become rydberg states. +For electrons with negative energy, we assume that they finally become Rydberg states. Finally, electrons with similar final momenta (i.e., in the same small box of the final momentum grid) would be collected by summing up the probabilities they carry: ``W_{\bm{p}} = \sum_i{W_i}``, and the final momentum spectrum is given by ``W_{\bm{p}}``. @@ -50,7 +50,7 @@ Finally, electrons with similar final momenta (i.e., in the same small box of th ### [Non-dipole Effects on the Trajectory Motion](@id traj_nondipole) Dipole approximation is usually applied in the study of laser-matter interaction by neglecting the spatial dependence of the laser field, i.e., we let ``\bm{A}(\bm{r},t) = \bm{A}(t)``. -However, for lasers with high intensity or frequency, the spatial dependence of the laser becomes noticeable, the dipole approximation breaks down and we have to take non-dipole effects into account. +However, for lasers with high intensity or frequency, the spatial dependence of the laser becomes noticeable, the dipole approximation breaks down, and we have to take non-dipole effects into account. To include the first-order non-dipole effects in trajectory simulation, we first refer to the spatial dependent vector potential ``\bm{A}(\bm{r},t)``, giving its first-order expansion in space coordinates: ```math @@ -68,9 +68,9 @@ H = \frac12 \left[ \bm{p}+\bm{A}(t)+\frac{z}{c}\bm{F}(t) \right]^2 + V(\bm{r}). Compared with the CTMC, the QTMC scheme endows each electron trajectory with a quantum phase ``\Phi`` based on the Feynman path-integral approach [^Li_2014]. The phase gets acculmulated during the electron's excursion and is expressed as ```math -\Phi = - \int_{t_0}^\infty \left[ \frac{p^2}{2} + V(\bm{r}) + I_{\mathrm{p}} \right] \mathrm{d}t. +\Phi = - \int_{t_0}^\infty \left[ \frac{k^2}{2} + V(\bm{r}) + I_{\mathrm{p}} \right] \mathrm{d}t. ``` -where ``t_0`` is the time when the electron tunneled. +where ``t_0`` is the time when the electron tunneled, and ``\bm{k}=\dot{\bm{r}}`` denotes the momentum. It's worth noting that in the velocity gauge, we distinguish the actual momentum/velocity ``\bm{k}`` from ``\bm{p}=\bm{k}-\bm{A}`` which denotes the canonical momentum when the laser is present, and use ``\bm{p}`` for the momentum after the laser ends (the vector potential ``\bm{A}`` vanishes and we have ``\bm{p}=\bm{k}``). Finally the momentum spectrum is given by coherently summing up the probability amplitude, and taking the square modulus of the summation result: ```math W_{\bm{p}} = \left| \sum_i \sqrt{W_i}\ \mathrm{e}^{\mathrm{i}\Phi_i} \right|^2. @@ -79,7 +79,7 @@ W_{\bm{p}} = \left| \sum_i \sqrt{W_i}\ \mathrm{e}^{\mathrm{i}\Phi_i} \right|^2. It's also worthwhile noting that in practical implementation, the upper limit of the integral of the quantum phase ``\Phi`` doesn't have to be infinity. Since electrons which arrived at the same final momentum share the same energy after the laser ends (at ``t_{\mathrm{f}}``), the integral ```math -\int_{t_{\mathrm{f}}}^\infty \left[ \frac{p^2}{2} + V(\bm{r}) + I_{\mathrm{p}} \right] \mathrm{d}t +\int_{t_{\mathrm{f}}}^\infty \left[ \frac{k^2}{2} + V(\bm{r}) + I_{\mathrm{p}} \right] \mathrm{d}t ``` is same for electrons with the same final momentum. Therefore, in numerical implementation, the upper limit of the phase integral can be simply set as the end of the laser, i.e., the ``t_{\mathrm{f}}``. @@ -91,10 +91,10 @@ Therefore, in numerical implementation, the upper limit of the phase integral ca The SCTS model [^ShvetsovShilovski_2016] improves the quantum phase in the QTMC scheme, giving ```math -\Phi = - \bm{k}_0\cdot\bm{r}_0 - \int_{t_0}^\infty \left[ \frac{p^2}{2} + V(\bm{r}) - \bm{r}\cdot\bm{\nabla}V(\bm{r}) + I_{\mathrm{p}} \right] \mathrm{d}t. +\Phi = - \bm{k}_0\cdot\bm{r}_0 - \int_{t_0}^\infty \left[ \frac{k^2}{2} + V(\bm{r}) - \bm{r}\cdot\bm{\nabla}V(\bm{r}) + I_{\mathrm{p}} \right] \mathrm{d}t. ``` The difference between the SCTS phase and the QTMC lies in two aspects: -The first is the initial phase ``\bm{k}_0\cdot\bm{r}_0``, which is non-zero for non-zero initial longitutinal momentum ``k_\parallel`` w.r.t. the non-adiabatic tunneling process. +The first is the initial phase ``\bm{k}_0\cdot\bm{r}_0``, which is non-zero for non-zero initial longitudinal momentum ``k_\parallel`` w.r.t. the non-adiabatic tunneling process. The second is the ``\bm{r}\cdot\bm{\nabla}V(\bm{r})`` term in the integrand which is omitted in the QTMC scheme. For the SCTS model, the phase integral in the interval ``[t_{\mathrm{f}},\infty)`` cannot be simply neglected due to the presence of the ``\bm{r}\cdot\bm{\nabla}V(\bm{r})`` term in the integrand. @@ -110,7 +110,7 @@ However, the integral of this term can be reduced to an analytical expression in where ``\bm{r}_{\mathrm{f}}=\bm{r}(t_{\mathrm{f}})``, ``\bm{p}_{\mathrm{f}}=\bm{p}(t_{\mathrm{f}})`` and ``g = \sqrt{1+2\kappa^2 L^2} = \sqrt{1+2\kappa^2 (\bm{r}_{\mathrm{f}}\times\bm{p}_{\mathrm{f}})^2}``. In this way we obtain the expression of the SCTS phase that is suitable for numerical implementation: ```math -\Phi = - \bm{k}_0\cdot\bm{r}_0 + I_{\mathrm{p}}t_0 - \int_{t_0}^{t_{\mathrm{f}}} \left[ \frac{p^2}{2} + V(\bm{r}) - \bm{r}\cdot\bm{\nabla}V(\bm{r}) \right] \mathrm{d}t + \Phi_{\mathrm{f}}^{\mathrm{C}}(t_{\mathrm{f}}). +\Phi = - \bm{k}_0\cdot\bm{r}_0 + I_{\mathrm{p}}t_0 - \int_{t_0}^{t_{\mathrm{f}}} \left[ \frac{k^2}{2} + V(\bm{r}) - \bm{r}\cdot\bm{\nabla}V(\bm{r}) \right] \mathrm{d}t + \Phi_{\mathrm{f}}^{\mathrm{C}}(t_{\mathrm{f}}). ``` [^ShvetsovShilovski_2016]: N. I. Shvetsov-Shilovski *et al.*, Semiclassical two-step model for strong-field ionization, *Phys. Rev. A* **94**, 013415 (2016). DOI: [10.1103/PhysRevA.94.013415](https://dx.doi.org/10.1103/PhysRevA.94.013415) From bf64dd2633c5713eaf16d5ba3014c797a749eab0 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Sun, 23 Jul 2023 14:53:56 +0800 Subject: [PATCH 34/43] doc(readme) Updated README to align with the documentation. --- README.md | 240 ++++++++++++++++++++++++++++++++---------------------- 1 file changed, 141 insertions(+), 99 deletions(-) diff --git a/README.md b/README.md index 2d7555f..32c6330 100644 --- a/README.md +++ b/README.md @@ -5,6 +5,7 @@

Background • + Features • Installation • Usage • Example • @@ -14,7 +15,11 @@

- Last updated: May 3, 2023 + • Documentation available at TheStarAlight.github.io/SemiclassicalSFI.jl • +

+ +

+ Last updated: July 23, 2023

Version 1.4.0 @@ -26,9 +31,30 @@ The interaction between laser and matter has attracted widespread interest since the invention of laser technology decades ago. To study the interaction between an ultrafast and intense laser pulse and atoms/molecules, where the electrons are ionized from the targets through multi-photon or tunneling/over-barrier processes, a time-dependent Schrödinger equation (TDSE) simulation is usually required to be carried out. -However, its high demand in computational resources and limited application scope (atoms and simple molecules) prevent it from its extensive application. +However, its high demand in computational resources and limited application scope (atoms and simple molecules) prevents it from its extensive application. + +To overcome the shortcomings of TDSE, Corkum *et al.* [^Corkum_1989] proposed a scheme, where the electron is first ionized from the target through the tunneling mechanism, and then acts as a classical electron in the laser field. +This scheme was further developed by Hu *et al.* [^Hu_1997], in which the initial conditions of the classical electrons and the Coulomb potential of the parent ion are more appropriatedly taken account. +This scheme is named after the *Classical Trajectory Monte-Carlo (CTMC)* method, which has been widely adopted for research in interaction between high-intensity ultra-fast laser pulses and atoms/molecules. +Compared with TDSE, trajectory simulation schemes including CTMC and its variants, are less demanding in computational resources, which, in addition, provides a clear physical picture of strong-field ionization. + +The essence of the trajectory simulation scheme lies in two aspects: +(1) The initial conditions of the classical electron samples at the beginning of the classical trajectories, which consists of initial position $\vec{r}_0$ (i.e., the tunneling exit position), initial momenta $\vec{p}_0$, and the corresponding ionization probability $W$ carried by the electron sample. +(2) The quantum phase property of classical trajectories, while the full classical trajectory (i.e., the CTMC) is widely adopted, there are schemes (e.g., QTMC and SCTS, which would be discussed further in the documentation) which introduce quantum phases in the electron trajectories and develop a semiclassical method for trajectory simulations. + +After decades of accumulation of research and development, the trajectory simulation has grown to a complete solution of research on strong-field ionization of atoms and molecules. Developing a library with implementation of existing methods, efficiency of calculation, extensibility for future development and ease of maintenance would provide great convenience for theoretical research on strong-field ionization. With such aim, here we present *SemiclassicalSFI.jl*, a program package written in julia language, which provides a general, efficient and out-of-box solution of performing trajectory simulations. + +[^Corkum_1989]: P. B. Corkum *et al.*, Above-Threshold Ionization in the Long-Wavelength Limit. *Phys. Rev. Lett.* **62**(11), 1259–1262 (1989). DOI: [10.1103/PhysRevLett.62.1259](https://dx.doi.org/10.1103/PhysRevLett.62.1259) + +[^Hu_1997]: B. Hu *et al.*, Plateau in Above-Threshold-Ionization Spectra and Chaotic Behavior in Rescattering Processes. *Phys. Lett. A* **236**, 533–542 (1997). DOI: [10.1016/S0375-9601(97)00811-6](https://dx.doi.org/10.1016/S0375-9601(97)00811-6) + +--------------------------- -As an alternative, semiclassical/classical electron trajectory simulation is widely used in numerical simulation in studies of strong-field ionization because it is less demanding in computational resources, which, in addition, provides a clear physical picture of strong-field ionization. This library written in julia aims to provide a general, efficient and out-of-box solution to perform trajectory simulations. +## Features + +- *Versatile* : *SemiclassicalSFI.jl* supports a wide range of functions. As for initial conditions (rate method), the library supports (for atoms) *ADK*, *SFA* and *SFA-AE*, (for molecules) *MOADK* and *WFAT*. As for the trajectory phase method, the library supports *CTMC*, *QTMC* and *SCTS*. Non-dipole effects can also be included during the trajectory simulation. +- *Out-of-box* : The usage of *SemiclassicalSFI.jl* is simple and straightforward. +- *Extensible* : *SemiclassicalSFI.jl* has a well-defined structure, which makes it easy to include new features. --------------------------- @@ -36,36 +62,52 @@ As an alternative, semiclassical/classical electron trajectory simulation is wid ### Prerequisites -Some prerequisites are listed below: -- [ **Hardware** ] A supported graphic card (optional, if you need to use GPU acceleration) -- [ **Platform** ] *Linux* & Windows (Linux is suggested because `PySCFMolecularCalculator` which is used to calculate molecular structure factors is incompatible with Windows) -- [ **Environment** ] Julia 1.7 & Python 3 (Python 3 is optional, but is required if you need to calculate the molecular structure factors) +- *Minimum prerequisites* : Julia ≥1.7 + +- *GPU acceleration of traj. simulation* : a supported graphic card (NVIDIA) + +- *MOADK and WFAT features* : Linux or macOS platform, Python 3 with the [PySCF](https://github.com/pyscf/pyscf) python package installed and the [PyCall.jl](https://github.com/JuliaPy/PyCall.jl) package successfully built. + +### Installing the package -### Installing dependency PySCF (optional) +This package is currently not in julia's general registry, but can be added through the repository URL: -Currently the calculation of molecular structure factors relies on the [PySCF](https://github.com/pyscf/pyscf) python package, which only supports the Linux platform. This library calls the PySCF using the julia [PyCall.jl](https://github.com/JuliaPy/PyCall.jl) package, and there are two ways to set up the Python environment used by PyCall, here we suggest using your local Python environment for convenience: +```julia +using Pkg +Pkg.add(url="https://github.com/TheStarAlight/SemiclassicalSFI.jl.git") +# In pkg mode of REPL: +# (@v1.8) pkg> add https://github.com/TheStarAlight/SemiclassicalSFI.jl.git ``` -$ julia -julia> ENV["PYTHON"] = "" -(@v1.7) pkg> add PyCall # if you haven't installed it yet -(@v1.7) pkg> build PyCall + +It is suggested to test the package to check if the functions check if some special features (e.g., GPU acceleration and molecular calculation) work on your platform: + +```julia +Pkg.test("SemiclassicalSFI") +# In pkg mode of REPL: +# (@v1.8) pkg> test SemiclassicalSFI ``` -Remember to install PySCF in your python !! -The alternative choice is to install a private Python environment for julia via [Conda.jl](https://github.com/Luthaf/Conda.jl), for more information, please refer to [Conda.jl](https://github.com/JuliaPy/Conda.jl) and [PyCall.jl](https://github.com/JuliaPy/PyCall.jl). +### Configuring Python and PySCF -### Installing the package +Currently the MO-ADK and WFAT features related to molecules rely on the [PySCF](https://github.com/pyscf/pyscf) python package. *SemiclassicalSFI.jl* calls the PySCF using the [PyCall.jl](https://github.com/JuliaPy/PyCall.jl) package. There are two ways to set up the Python environment used by PyCall, here we suggest using your local Python environment for convenience. + +To correctly set up the configuration of PyCall, first, set the `PYTHON` environment variable to your Python executable, and build the PyCall package: + +```julia +ENV["PYTHON"] = "path/to/python_exec" +using Pkg +Pkg.build("PyCall") +``` + +And don't forget to install PySCF in your Python via pip: -The package is still under development, to install the package, it's better to use the dev mode in the julia pkg manager (\ refers to a location where you want to store the source code, \ refers to the branch or tag version of the library you want to install): ``` -$ cd -$ git clone https://github.com/TheStarAlight/SemiclassicalSFI.jl.git -$ cd ./SemiclassicalSFI.jl -$ git switch -$ julia -(@v1.7) pkg> dev . +$ pip3 install pyscf ``` -When you want to update or use another version, switch to the version you want using `git`, and "`dev`" it in julia's pkg manager. + + +**Note**: Since the PySCF does not support the Windows, the molecular calculation must be performed on a Linux or macOS platform. +However, for Windows users, they may install the [WSL](https://learn.microsoft.com/en-us/windows/wsl/install) (Windows Subsystem for Linux), which supports the PySCF. --------------------------- @@ -74,48 +116,50 @@ When you want to update or use another version, switch to the version you want u The usage of the program is simple and straightforward. The main function of the program is wrapped in a method `performSFI`, with all simulation parameters provided, the program would automatically generate initial electron samples and perform trajectory simulations, collecting the electrons and mapping them to the momentum spectrum, and finally save the spectrum to the specified location. -The following are parameters of the method `performSFI` (the more detailed documentation is coming soon): - -### Required params. for all methods -- `ionRateMethod = <:ADK|:SFA|:SFA_AE|:WFAT>` : Method of determining ionization rate. Currently supports `:ADK`, `:SFA`, `:SFA_AE` for atoms and `:WFAT` for molecules. -- `laser::Laser` : Parameters of the laser field. -- `target::Target` : Parameters of the target. -- `sample_tSpan = (start,stop)` : Time span in which electrons are sampled. -- `sample_tSampleNum` : Number of time samples. -- `simu_tFinal` : Time when every trajectory simulation ends. -- `finalMomentum_pMax = (pxMax,pyMax,pzMax)` : Boundaries of final momentum spectrum collecting in three dimensions. -- `finalMomentum_pNum = (pxNum,pyNum,pzNum)` : Numbers of final momentum spectrum collecting in three dimensions. - -### Required params. for step-sampling methods -- `ss_kdMax` : Boundary of kd (momentum's component along transverse direction (in xy plane)) samples. -- `ss_kdNum` : Number of kd (momentum's component along transverse direction (in xy plane)) samples. -- `ss_kzMax` : Boundary of kz (momentum's component along propagation direction (z ax.)) samples. -- `ss_kzNum` : Number of kz (momentum's component along propagation direction (z ax.)) samples. - -### Required params. for Monte-Carlo-sampling methods -- `mc_tBatchSize` : Number of electron samples in a single time sample. -- `mc_ktMax` : Maximum value of momentum's transversal component (perpendicular to field direction). - -### Optional params. for all methods -- `save_fileName` : Output HDF5 file name. -- `save_3D_momentumSpec = false` : Determines whether 3D momentum spectrum is saved. -- `simu_phaseMethod = <:CTMC|:QTMC|:SCTS>` : Method of classical trajectories' phase. -- `simu_relTol = 1e-6` : Relative error tolerance when solving classical trajectories. -- `simu_nondipole = false` : Determines whether non-dipole effect is taken account in the simulation. -- `simu_GPU = false` : Determines whether GPU acceleration in trajectory simulation is used. -- `rate_monteCarlo = false` : Determines whether Monte-Carlo sampling is used when generating electron samples. -- `rate_ionRatePrefix = <:ExpRate|:ExpPre|:ExpJac|:Full>` : Prefix of the exponential term in the ionization rate. For MOADK & WFAT, `:ExpRate` & `:ExpPre` are the same. -- `rydberg_collect = false` : Determines whether rydberg final states are collected. -- `rydberg_prinQNMax` : Maximum principle quantum number n to be collected. - -### Optional params. for target `Molecule` -- `mol_ionOrbitRelHOMO = 0` : Index of the ionizing orbit relative to the HOMO (e.g., 0 indicates HOMO, and -1 indicates HOMO-1) (default 0). - -### Optional params. for MOADK method: -- `moadk_ionOrbit_m = 0` : Magnetic quantum number m of the ionizing orbital along the z axis. m = 0,1,2 indicate σ, π and δ respectively. - -### Optional params. for ADK method -- `adk_ADKTunExit = <:IpF|:FDM|:Para>` : Tunneling exit method for ADK methods (when `ionRateMethod==:ADK`). +The following are parameters of the method `performSFI` (for more detailed documentation, see [here](https://TheStarAlight.github.io/SemiclassicalSFI.jl/stable/manual3_main_method/)): + +### Required params. for all methods: +- `init_cond_method = <:ADK|:SFA|:SFAAE|:WFAT|:MOADK>` : Method of electrons' initial conditions. Currently supports `:ADK`, `:SFA`, `:SFAAE` for atoms and `:WFAT`, `:MOADK` for molecules. +- `laser::Laser` : A `Lasers.Laser` object containing information of the laser field. +- `target::Target` : A `Targets.Target` object containing information of the atom/molecule target. +- `sample_t_intv = (start,stop)` : Time interval in which the initial electrons are sampled. +- `sample_t_num` : Number of time samples. +- `traj_t_final` : Time when every trajectory simulation ends. +- `final_p_max = (pxMax,pyMax,pzMax)` : Boundaries of final momentum spectrum collected in three dimensions. +- `final_p_num = (pxNum,pyNum,pzNum)` : Numbers of final momentum spectrum collected in three dimensions. + +### Required params. for step-sampling methods: +- `ss_kd_max` : Boundary of kd (momentum's component along transverse direction (in xy plane)) samples. +- `ss_kd_num` : Number of kd (momentum's component along transverse direction (in xy plane)) samples. +- `ss_kz_max` : Boundary of kz (momentum's component along propagation direction (z ax.)) samples. +- `ss_kz_num` : Number of kz (momentum's component along propagation direction (z ax.)) samples. + +### Required params. for Monte-Carlo-sampling methods: +- `mc_kp_num` : Number of kp (initial momentum which is perpendicular to field direction, two dimensional) samples in a single time sample. +- `mc_kp_max` : Maximum value of momentum's transversal component (perpendicular to field direction). + +### Optional params. for all methods: +- `save_path` : Output HDF5 file path. +- `save_3D_spec = false` : Determines whether to save the 3D momentum spectrum (otherwise 2D) (default `false`). +- `traj_phase_method = <:CTMC|:QTMC|:SCTS>` : Method of classical trajectories' phase (default `:CTMC`). Currently `:QTMC` and `:SCTS` only support atomic cases. +- `traj_rtol = 1e-6` : Relative error tolerance when solving classical trajectories using adaptive methods (default `1e-6`). +- `traj_nondipole = false` : Determines whether the non-dipole effect is taken account in the simulation (default `false`). +- `traj_GPU = false` : [Experimental] Determines whether to enable GPU acceleration in trajectory simulation (default `false`). +- `sample_monte_carlo = false` : Determines whether Monte-Carlo sampling is used when generating electron samples (default `false`). Currently only supports ADK. +- `final_ryd_collect = false` : Determines whether the rydberg final states are collected (default `false`). +- `final_ryd_n_max` : Determines the maximum principle quantum number n for rydberg final states to be collected. + +### Optional params. for atomic SFA, SFA-AE and ADK methods: +- `rate_prefix = <:ExpRate|:ExpPre|:ExpJac|:Full>` : Prefix of the exponential term in the ionization rate (default `:ExpRate`). + +### Optional params. for target `Molecule`: +- `mol_orbit_idx = 0` : Index of the ionizing orbit relative to the HOMO (e.g., `0` indicates HOMO, and `-1` indicates HOMO-1) (default `0`). + +### Optional params. for MO-ADK method: +- `moadk_orbit_m = 0` : Magnetic quantum number m of the ionizing orbital along the z axis. m = 0,1,2 indicate σ, π and δ respectively (default `0`). + +### Optional params. for ADK method: +- `adk_tun_exit = <:IpF|:FDM|:Para>` : Tunneling exit method for ADK methods (when `init_cond_method==:ADK`) (default `:IpF`). --------------------------- @@ -132,35 +176,35 @@ filename = "SCSFI_HydLike_Ip_0.5662.h5" # output file name # The target is a Hydrogen-like atom with ionization potential of 0.5662 a.u. and single nuclear charge. t = SemiclassicalSFI.Targets.HydrogenLikeAtom(Ip=0.5662, Z=1) -# The laser is a 800nm (NIR) 6-cycle circularly polarized pulse with a cos^4-shaped envelope (propagating in z direction). -l = SemiclassicalSFI.Lasers.Cos4Laser(peakInt=3e14, waveLen=800, cycNum=6, ellip=1.0) +# The laser is a 800nm (NIR) 2-cycle circularly polarized pulse with a cos^4-shaped envelope (propagating in z direction). +l = SemiclassicalSFI.Lasers.Cos4Laser(peak_int=4e14, wave_len=800.0, cyc_num=2, ellip=1.0) # Invokes the main method. SemiclassicalSFI.performSFI( # Using ADK as the rate method to give initial conditions of electron samples. - ionRateMethod = :ADK, + init_cond_method = :ADK, laser = l, target = t, - # Electrons ejected from the target between time range -300 and 300 a.u. would be sampled, and 20000 time samples would be picked at equal distances in the above time range. - sample_tSpan = (-300,300), - sample_tSampleNum = 20000, - # Trajectory simulation of the ejected electrons would end at t=400 a.u. (a short span after the laser ends) - simu_tFinal = 400, - # Parameters of the final momentum spectrum. Electrons with momentum within (±3,±3,±3) a.u. would be collected, and mapped to a 800×800×1 cartesian grid (grid size in z direction is 1 and save_3D is false, which indicates that the simulation only saves 2D momentum spectrum). - finalMomentum_pMax = (3,3,3), - finalMomentum_pNum = (800,800,1), - save_3D_momentumSpec = false, + # Electrons ejected from the target between time range -80 and 80 a.u. would be sampled, and 5000 time samples would be picked at equal distances in the above time range. + sample_t_intv = (-80,80), + sample_t_num = 5000, + # Trajectory simulation of the ejected electrons would end at t=120 a.u. (a short span after the laser ends) + traj_t_final = 120, + # Parameters of the final momentum spectrum. Electrons with momentum within (±2,±2,±2) a.u. would be collected, and mapped to a 800×800×1 cartesian grid (grid size in z direction is 1 and save_3D is false, which indicates that the simulation only saves 2D momentum spectrum). + final_p_max = (2,2,2), + final_p_num = (500,500,1), + save_3D_spec = false, # Step-sampling parameters of electrons' initial momentum. `kd` refers to the momentum's component along transverse direction (in xy plane), while `kz` refers to the momentum's component along propagation direction (z ax.). - ss_kdMax = 2., - ss_kdNum = 500, - ss_kzMax = 2., - ss_kzNum = 150, + ss_kd_max = 2., + ss_kd_num = 500, + ss_kz_max = 2., + ss_kz_num = 150, # Classical Trajectory Monte-Carlo (CTMC), which indicates no account of phase. - simu_phaseMethod = :CTMC, + traj_phase_method = :CTMC, # GPU acceleration in trajectory simulation is enabled. - simu_GPU = true, + traj_GPU = true, # output file name. - save_fileName = filename + save_path = filename ) ``` @@ -168,28 +212,26 @@ SemiclassicalSFI.performSFI( ## Troubleshooting -### Precompilation failure -Sometimes the precompilation of the package and its dependencies fails, which usually happens on SciML's packages, while no action in the pkg manager works. +### Possible solution to precompilation failure -Under such circumstances, try to delete the compiled julia code (usually stored in ~/.julia/compiled/\) and precompile again. - -If the problem still exists after precompiling from scratch, you may try switching the SciML dependencies' versions in the julia. -As for the author, *OrdinaryDiffEq@6.51* and *DiffEqGPU@1.26* runs well on Windows 10, while for OrdinaryDiffEq@6.20/37/41, the precompilation never succeeded. - -### Runtime warning: electrons with anomalous momentum -Sometimes (or usually, for some unlucky users) you may encounter such warning during the simulation if you use GPU acceleration: -``` -[Ensemble Simulation] Found electron (#<...> in the batch) with anomalous momentum <...>. +Sometimes the precompilation of the package and its dependencies fails, which usually happens on SciML's packages. +Under such circumstances, try to delete the compiled julia code (usually stored in `~/.julia/compiled/`) and precompile again. +If the problem still exists after precompiling from scratch, you may try switching the dependencies' versions in the julia, which is done by specifying the version when adding the packages: +```julia +using Pkg +Pkg.add(name="package_name", version="1.0") +# In pkg mode of REPL: +# (@v1.8) pkg> add package_name@1.0 ``` -This is possibly resulted from the DiffEqGPU package for some unknown reasons. -To solve this problem, try switching to another DiffEqGPU version (v1.26 is suggested). + +It is shown that *OrdinaryDiffEq@6.53.3* and *DiffEqGPU@2.4.1* runs well on Windows 10 (10.0.19044) and WSL Ubuntu (22.04.1 LTS). --------------------------- ## Contributors - [Mingyu Zhu](https://github.com/TheStarAlight) @ ECNU -- Hongcheng Ni @ ECNU +- [Hongcheng Ni](https://faculty.ecnu.edu.cn/_s29/nhc_en/main.psp) @ ECNU --------------------------- From cfe5963b37bd711538c6f5ef57fa37047d654cff Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Mon, 24 Jul 2023 18:28:30 +0800 Subject: [PATCH 35/43] doc(doc/v1.4/update) Update documentation for v1.4. --- docs/src/index.md | 2 +- docs/src/manual1_targets.md | 2 +- docs/src/manual3_main_method.md | 11 +++++++---- 3 files changed, 9 insertions(+), 6 deletions(-) diff --git a/docs/src/index.md b/docs/src/index.md index fc97ba7..2349a1e 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -94,7 +94,7 @@ And don't forget to install PySCF in your Python via pip: $ pip3 install pyscf ``` -!!! note "Note" +!!! tip "Note" Since the PySCF does not support the Windows, the molecular calculation must be performed on a Linux or macOS platform. However, for Windows users, they may install the [WSL](https://learn.microsoft.com/en-us/windows/wsl/install) (Windows Subsystem for Linux), which supports the PySCF. diff --git a/docs/src/manual1_targets.md b/docs/src/manual1_targets.md index b15ab3d..75d3506 100644 --- a/docs/src/manual1_targets.md +++ b/docs/src/manual1_targets.md @@ -100,7 +100,7 @@ Evaluation of the structure coefficients depends on the external quantum chemist The [`Targets.MolecularCalculators`](@ref) module undertakes the task of communication with the external quantum packages. Currently only the [`PySCFMolecularCalculator`](@ref) is implemented. -!!! note "Customized calculation parameters" +!!! tip "Customized calculation parameters" When invoking `MolCalcMOADKCoeff!` and `MolCalcWFATData!` to perform calculation of structure coefficients, customized calculation parameters can be passed to the `kwargs` of these methods. These parameters would be passed to the constructor method of the `MolecularCalculator` (e.g., the `basis` parameter of the [`PySCFMolecularCalculator`](@ref)), as well as the [`MolecularCalculators.calcStructFactorData`](@ref), [`MolecularCalculators.calcMOADKCoeff`](@ref) methods. Refer to their documentation below for more information. diff --git a/docs/src/manual3_main_method.md b/docs/src/manual3_main_method.md index 9dd9605..eb51f24 100644 --- a/docs/src/manual3_main_method.md +++ b/docs/src/manual3_main_method.md @@ -57,10 +57,10 @@ mol = Molecule(atoms=["C","O"], atom_coords=[0 0 -0.180; 0 0 0.950], data_path="./Molecule_CarbonMonoxide.h5") ``` -!!! note "Unit of the atom coordinates" +!!! warning "Unit of the atom coordinates" The input of the atom coordinates is in **Angstrom (Å)**, which is not atomic unit (Bohr). 1 Bohr = 0.53 Å. -!!! note "Data saving of the Molecule object" +!!! tip "Data saving of the Molecule object" If the user specifies `data_path` in the constructor method of `Molecule`, the data would be automatically saved each time the user invokes the [`MolCalcMOADKCoeff!`](@ref) and [`MolCalcWFATData!`](@ref). However, if doesn't specify (in case the user does not wish to save the data), the data would not be saved, and the user has to manually invoke [`MolSaveDataAs`](@ref) to save the data afterwards. @@ -96,7 +96,7 @@ and can be obtained through the [`MolRotation`](@ref) method: MolRotation(mol) ``` -!!! note "Note: Testing molecular calculation setup" +!!! tip "Testing molecular calculation setup" The test sets of this library include molecular calculations, the user may run the tests of this library to check if the environment is correctly set up for molecular calculation: ```julia using Pkg @@ -182,6 +182,9 @@ and in the ``k_z`` dimension, there are `ss_kz_num` equidistant samples in the i The step sampling method is supported for all initial condition methods. +!!! warning "ss_kz_num should be an even number" + Under the dipole case, electrons with zero initial ``k_z`` would remain zero ``k_z``, which may induce some problems in the step-length choice of the ODE solver and result in "final electron with anomalously large momentum" warning. Thus the sampling on the ``k_z`` direction should avoid zero. Setting `ss_kz_num` to an even number is a good choice. + ### Monte-Carlo Sampling In the Monte-Carlo sampling scheme, the `sample_t_num` time samples are randomly chosen in the `sample_t_intv`; @@ -243,7 +246,7 @@ Determines whether to enable GPU acceleration in trajectory simulation (default The ordinary differential equations related to the electrons' classical trajectories can also be solved by GPU via the [DiffEqGPU.jl](https://github.com/SciML/DiffEqGPU.jl) package. The GPU acceleration now only supports the NVIDIA graphic cards, which also requires the CUDA driver to be correctly installed. -!!! note "Note: Testing GPU capability" +!!! tip "Testing GPU capability" The test sets of this library include GPU tests, the user may run the tests of this library to check if the graphic card is ready for GPU acceleration: ```julia using Pkg From 3f52446e95e9144b31839271d05e45b5edbca0d6 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Tue, 25 Jul 2023 10:57:05 +0800 Subject: [PATCH 36/43] example(attoclock) Added an example of attoclock. --- examples/example_attoclock.jl | 75 +++++++++++++++++++++++++++++++++++ examples/ijet.jl | 10 +++++ 2 files changed, 85 insertions(+) create mode 100644 examples/example_attoclock.jl create mode 100644 examples/ijet.jl diff --git a/examples/example_attoclock.jl b/examples/example_attoclock.jl new file mode 100644 index 0000000..46e7d6b --- /dev/null +++ b/examples/example_attoclock.jl @@ -0,0 +1,75 @@ +# === example_attoclock.jl === +# +# With the aim of studying the influence of non-adiabatic effects on the attoclock signal, we employ ADK, SFA-AE and SFA to provide the initial conditions of the electrons, and perform trajectory simulations. +# +# To run the example, a julia intepreter (version ≥ 1.7) with the *SemiclassicalSFI* package installed is required. +# To correctly generate the plots using the code in the example, the HDF5, Colors, ColorSchemes, Plots and PyPlot (which is successfully precompiled) packages are also required to be installed via the package manager of julia. +# +# Usage: place example_attoclock.jl and ijet.jl under the same directory, and execute: +# julia -t example_attoclock.jl +# where the `n_threads` should be replaced with the desired number of threads allocated for julia. + + +@info "SemiclassicalSFI Example - Attoclock" + +@info "Loading Packages..." +using SemiclassicalSFI +using SemiclassicalSFI.Targets +using SemiclassicalSFI.Lasers + +# a Helium atom as target. +t = HeAtom() + +l = Cos4Laser(peak_int=4e14, wave_len=800, cyc_num=2, ellip=1.0) + +init_cond_list = [:ADK, :SFAAE, :SFA] + +for init_cond in init_cond_list + @info "Running $(init_cond)..." + filename = "SCSFI_He_4e14_800nm_2cyc_elp1.0_$(init_cond)_CTMC.h5" + performSFI( + target = t, + laser = l, + init_cond_method = init_cond, + sample_t_intv = (-80,80), + sample_t_num = 20000, + ss_kd_max = 1.5, + ss_kd_num = 1000, + ss_kz_max = 1.5, + ss_kz_num = 50, + traj_phase_method = :CTMC, + traj_t_final = 120, + final_p_max = (2,2,2), + final_p_num = (500,500,1), + save_path = filename + ) +end + +# ========= PLOTTING ========= + +@info "Plotting..." +using HDF5 +using Plots +pyplot() +include("ijet.jl") +clim = (-5,0) + +function plot_heatmap(h5file; kwargs...) + ion_prob = read(h5file, "ion_prob") + px = read(h5file, "px") + py = read(h5file, "py") + spec = read(h5file, "momentum_spec_2D") + spec ./= ion_prob + @. spec = max(1e-100, spec) + return heatmap(px,py,log10.(spec'), xlim=(-2,2),ylim=(-2,2),aspectratio=:equal, tick_direction=:out,bordercolor=:black,framestyle=:box, c=:ijet,clim=clim ; kwargs...) +end + +figure_list = Vector{Any}(nothing,3) +figure_list[1] = plot_heatmap(h5open("SCSFI_He_4e14_800nm_2cyc_elp1.0_ADK_CTMC.h5"); title="CTMC",xlabel=raw"$p_x$ (a.u.)", ylabel=raw"$p_y$ (a.u.)",legend=:none) +figure_list[2] = plot_heatmap(h5open("SCSFI_He_4e14_800nm_2cyc_elp1.0_SFAAE_CTMC.h5"); title="QTMC",xlabel=raw"$p_x$ (a.u.)",legend=:none) +figure_list[3] = plot_heatmap(h5open("SCSFI_He_4e14_800nm_2cyc_elp1.0_SFA_CTMC.h5"); title="SCTS",xlabel=raw"$p_x$ (a.u.)") + +l = @layout [a{0.32w} b{0.32w} c{0.36w}] +plot(reshape(figure_list,:)..., size=(900,300), layout=l, fmt=:svg) +savefig("example_attoclock.pdf") +@info "Plot saved as \"example_attoclock.pdf\"." \ No newline at end of file diff --git a/examples/ijet.jl b/examples/ijet.jl new file mode 100644 index 0000000..d8673ec --- /dev/null +++ b/examples/ijet.jl @@ -0,0 +1,10 @@ +using Colors +using ColorSchemes + +r = cat(range(1.0,0.0,32),zeros(64),range(0.0,1.0,64),ones(64),range(1.0,0.5,32); dims=1) +g = cat(range(1.0,0.0,32),range(0.0,1.0,64),ones(64),range(1.0,0.0,64),zeros(32); dims=1) +b = cat(ones(96),range(1.0,0.0,64),zeros(96); dims=1) + +RGB_list = map((r,g,b)->RGB(r,g,b), r,g,b) + +loadcolorscheme(:ijet, RGB_list) \ No newline at end of file From a965efc128191bdc89b3735fc2ef152c0660109d Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Fri, 28 Jul 2023 20:41:14 +0800 Subject: [PATCH 37/43] fix,update(doc/v1.4) 1. Fixed the laser vec potential expression; 2. Updated the `sample_cutoff_limit` param in the main method. --- docs/src/manual2_lasers.md | 2 +- docs/src/manual3_main_method.md | 2 ++ 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/docs/src/manual2_lasers.md b/docs/src/manual2_lasers.md index 123816c..b4dfaa2 100644 --- a/docs/src/manual2_lasers.md +++ b/docs/src/manual2_lasers.md @@ -29,7 +29,7 @@ A monochromatic laser is composed of the carrier wave ``\cos{(\omega t+\phi)}`` Given the amplitude of the vector potential ``A_0``, the time-dependent vector potential of the laser, which we assume to propagate in ``z`` direction and have ``x`` axis as the principle axis of polarization, reads ```math -\bm{A}(t) = A_0 f_{\mathrm{env}}(t) \cos{(\omega t+\phi)} \left( \bm{e}_x + \varepsilon \bm{e}_y \right), +\bm{A}(t) = A_0 f_{\mathrm{env}}(t) \left[ \cos{(\omega t+\phi)} \bm{e}_x + \varepsilon \sin{(\omega t+\phi)} \bm{e}_y \right], ``` where ``\varepsilon`` is the ellipticity. diff --git a/docs/src/manual3_main_method.md b/docs/src/manual3_main_method.md index eb51f24..d9c35ed 100644 --- a/docs/src/manual3_main_method.md +++ b/docs/src/manual3_main_method.md @@ -169,6 +169,8 @@ There are two ways of sampling in these coordinates, namely *step sampling* and - `sample_t_num` : Number of time samples. +- `sample_cutoff_limit = 1e-16` : The cut-off limit of the probability of the sampled electron, electrons with probabilities lower than the limit would be discarded (default `1e-16`). + ### Step Sampling In the step sampling scheme, the `sample_t_num` time samples are uniformly distributed in the interval `sample_t_intv`. From bd34d5a60c2ea94dd118f8c1a63b53ca357309a2 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Tue, 1 Aug 2023 17:47:28 +0800 Subject: [PATCH 38/43] doc(doc/v1.4/update) Update documentation for v1.4. --- docs/src/manual3_main_method.md | 22 +++++++++++++++++++--- 1 file changed, 19 insertions(+), 3 deletions(-) diff --git a/docs/src/manual3_main_method.md b/docs/src/manual3_main_method.md index d9c35ed..b9e5469 100644 --- a/docs/src/manual3_main_method.md +++ b/docs/src/manual3_main_method.md @@ -272,7 +272,7 @@ This library provides some parameters to customize the collecting and saving pro - `final_p_max = (pxMax,pyMax,pzMax)` : Boundaries of final momentum spectrum collected in three dimensions. - `final_p_num = (pxNum,pyNum,pzNum)` : Numbers of final momentum spectrum collected in three dimensions. -- `save_3D_spec = false` : Determines whether to save the 3D momentum spectrum (otherwise 2D) (default `false`). +- `save_3D_spec = false` : Determines whether the 3D momentum spectrum is saved (if not, will only save 2D by flattening on the xy plane) (default `false`). Electrons with positive final energies would be collected and placed on the 3D momentum grid determined by `final_p_max` and `final_p_num`. When setting `save_3D_spec = false`, the three-dimensional final momentum spectrum would be squashed into two-dimensional ones (by summing over the z axis). @@ -300,15 +300,31 @@ If the parameter is left unspecified or an error occurs when trying to write to Apart from the information related to the momentum and Rydberg spectrum, an abstract encoded in YAML, which contains necessary input parameters, is also saved in the `abstract` entry of the output file. The output file can be opened and accessed using the [HDF5.jl](https://github.com/JuliaIO/HDF5.jl) or [JLD2.jl](https://github.com/JuliaIO/JLD2.jl) packages. -Below shows the structure of a typical output file. - +Below shows the structure of typical output files. ``` +# saving only 2D momentum spectrum 🗂️ HDF5.File ├─ 🔢 abstract +├─ 🔢 info ├─ 🔢 ion_prob ├─ 🔢 ion_prob_uncollected ├─ 🔢 momentum_spec_2D +├─ 🔢 num_effective_traj ├─ 🔢 px └─ 🔢 py ``` +``` +# saving 3D momentum spectrum +🗂️ HDF5.File +├─ 🔢 abstract +├─ 🔢 info +├─ 🔢 ion_prob +├─ 🔢 ion_prob_uncollected +├─ 🔢 momentum_spec_2D +├─ 🔢 momentum_spec_3D +├─ 🔢 num_effective_traj +├─ 🔢 px +├─ 🔢 py +└─ 🔢 pz +``` From 179d013a8fc2f92ed43e37460e77021cb7c2e6a2 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Thu, 3 Aug 2023 18:17:35 +0800 Subject: [PATCH 39/43] doc(doc/v1.4/example) Added two example "Attoclock" & "Phase Methods" (code files). --- examples/example_attoclock.jl | 38 ++------------------- examples/example_attoclock_plot.jl | 32 ++++++++++++++++++ examples/example_phase_methods_QTMC.jl | 47 ++++++++++++++++++++++++++ examples/example_phase_methods_SCTS.jl | 47 ++++++++++++++++++++++++++ examples/example_phase_methods_plot.jl | 33 ++++++++++++++++++ 5 files changed, 162 insertions(+), 35 deletions(-) create mode 100644 examples/example_attoclock_plot.jl create mode 100644 examples/example_phase_methods_QTMC.jl create mode 100644 examples/example_phase_methods_SCTS.jl create mode 100644 examples/example_phase_methods_plot.jl diff --git a/examples/example_attoclock.jl b/examples/example_attoclock.jl index 46e7d6b..0a2f989 100644 --- a/examples/example_attoclock.jl +++ b/examples/example_attoclock.jl @@ -2,10 +2,9 @@ # # With the aim of studying the influence of non-adiabatic effects on the attoclock signal, we employ ADK, SFA-AE and SFA to provide the initial conditions of the electrons, and perform trajectory simulations. # -# To run the example, a julia intepreter (version ≥ 1.7) with the *SemiclassicalSFI* package installed is required. -# To correctly generate the plots using the code in the example, the HDF5, Colors, ColorSchemes, Plots and PyPlot (which is successfully precompiled) packages are also required to be installed via the package manager of julia. +# To run the example, a julia intepreter (version ≥ 1.7) with the *SemiclassicalSFI* package (and its dependencies) installed is required. # -# Usage: place example_attoclock.jl and ijet.jl under the same directory, and execute: +# Usage: place example_attoclock.jl in the working directory, and execute: # julia -t example_attoclock.jl # where the `n_threads` should be replaced with the desired number of threads allocated for julia. @@ -17,16 +16,14 @@ using SemiclassicalSFI using SemiclassicalSFI.Targets using SemiclassicalSFI.Lasers -# a Helium atom as target. t = HeAtom() - l = Cos4Laser(peak_int=4e14, wave_len=800, cyc_num=2, ellip=1.0) init_cond_list = [:ADK, :SFAAE, :SFA] for init_cond in init_cond_list @info "Running $(init_cond)..." - filename = "SCSFI_He_4e14_800nm_2cyc_elp1.0_$(init_cond)_CTMC.h5" + filename = "SCSFI_He_4e14_800nm_2cyc_CP_$(init_cond)_CTMC.h5" performSFI( target = t, laser = l, @@ -44,32 +41,3 @@ for init_cond in init_cond_list save_path = filename ) end - -# ========= PLOTTING ========= - -@info "Plotting..." -using HDF5 -using Plots -pyplot() -include("ijet.jl") -clim = (-5,0) - -function plot_heatmap(h5file; kwargs...) - ion_prob = read(h5file, "ion_prob") - px = read(h5file, "px") - py = read(h5file, "py") - spec = read(h5file, "momentum_spec_2D") - spec ./= ion_prob - @. spec = max(1e-100, spec) - return heatmap(px,py,log10.(spec'), xlim=(-2,2),ylim=(-2,2),aspectratio=:equal, tick_direction=:out,bordercolor=:black,framestyle=:box, c=:ijet,clim=clim ; kwargs...) -end - -figure_list = Vector{Any}(nothing,3) -figure_list[1] = plot_heatmap(h5open("SCSFI_He_4e14_800nm_2cyc_elp1.0_ADK_CTMC.h5"); title="CTMC",xlabel=raw"$p_x$ (a.u.)", ylabel=raw"$p_y$ (a.u.)",legend=:none) -figure_list[2] = plot_heatmap(h5open("SCSFI_He_4e14_800nm_2cyc_elp1.0_SFAAE_CTMC.h5"); title="QTMC",xlabel=raw"$p_x$ (a.u.)",legend=:none) -figure_list[3] = plot_heatmap(h5open("SCSFI_He_4e14_800nm_2cyc_elp1.0_SFA_CTMC.h5"); title="SCTS",xlabel=raw"$p_x$ (a.u.)") - -l = @layout [a{0.32w} b{0.32w} c{0.36w}] -plot(reshape(figure_list,:)..., size=(900,300), layout=l, fmt=:svg) -savefig("example_attoclock.pdf") -@info "Plot saved as \"example_attoclock.pdf\"." \ No newline at end of file diff --git a/examples/example_attoclock_plot.jl b/examples/example_attoclock_plot.jl new file mode 100644 index 0000000..ffe7719 --- /dev/null +++ b/examples/example_attoclock_plot.jl @@ -0,0 +1,32 @@ +# === example_attoclock_plot.jl === +# +# To correctly generate the plots using the code in the example, the HDF5, Colors, ColorSchemes, Plots and PyPlot (which is successfully precompiled) packages are also required to be installed via the package manager of julia. + + +@info "Plotting..." +using HDF5 +using Plots +pyplot() # PyPlot backend, need to install the PyPlot package manually. Switching to other backends is okay but the output might be slightly different. +include("ijet.jl") # modified jet colormap which has white color for the bottom value. +clim = (-5,0) + +function plot_heatmap(h5file; kwargs...) + ion_prob = read(h5file, "ion_prob") + px = read(h5file, "px") + py = read(h5file, "py") + spec = read(h5file, "momentum_spec_2D") + spec ./= ion_prob + @. spec = max(1e-100, spec) # remove zero value because the figure is displayed in logarithmic scale. + return heatmap(px,py,log10.(spec'), xlim=(-2,2), ylim=(-2,2), c=:ijet, clim=clim, + aspectratio=:equal, tick_direction=:out, bordercolor=:black, framestyle=:box; kwargs...) +end + +figure_list = Vector{Any}(nothing,3) +figure_list[1] = plot_heatmap(h5open("SCSFI_He_4e14_800nm_2cyc_CP_ADK_CTMC.h5"); title="ADK", xlabel=raw"$p_x$ (a.u.)", ylabel=raw"$p_y$ (a.u.)", legend=:none) +figure_list[2] = plot_heatmap(h5open("SCSFI_He_4e14_800nm_2cyc_CP_SFAAE_CTMC.h5"); title="SFAAE", xlabel=raw"$p_x$ (a.u.)", legend=:none) +figure_list[3] = plot_heatmap(h5open("SCSFI_He_4e14_800nm_2cyc_CP_SFA_CTMC.h5"); title="SFA", xlabel=raw"$p_x$ (a.u.)") + +l = @layout [a{0.32w} b{0.32w} c{0.36w}] +plot(figure_list..., size=(900,300), layout=l, fmt=:svg) +savefig("example_attoclock.pdf") +@info "Plot saved as \"example_attoclock.pdf\"." \ No newline at end of file diff --git a/examples/example_phase_methods_QTMC.jl b/examples/example_phase_methods_QTMC.jl new file mode 100644 index 0000000..8a1668a --- /dev/null +++ b/examples/example_phase_methods_QTMC.jl @@ -0,0 +1,47 @@ +# === example_phase_methods_QTMC.jl === +# +# To investigate the difference between the phase methods QTMC and SCTS, we emplopyed the QTMC and SCTS as the phase methods during the trajectory simulation. +# This is the QTMC task. +# +# To run the example, a julia intepreter (version ≥ 1.7) with the *SemiclassicalSFI* package (and its dependencies) installed is required. +# +# Usage: place example_phase_methods_QTMC.jl in the working directory, and execute: +# julia -t example_phase_methods_QTMC.jl +# where the `n_threads` should be replaced with the desired number of threads allocated for julia. +# +# Note: +# 1. This example takes a very long time (~10h each task for 4 threads) to finish. +# 2. In this example, the 3D momentum spectrum is collected, which is very memory-consuming, consider using fewer threads. +# 3. A 16-thread task is much less efficient than a 4-thread task and consumes much more memory. Therefore, it's suggested to use fewer threads (e.g., 4) per task. + +@info "SemiclassicalSFI Example - Phase Methods - QTMC" + +@info "Loading Packages..." +using SemiclassicalSFI +using SemiclassicalSFI.Targets +using SemiclassicalSFI.Lasers + +t = HAtom() +l = Cos4Laser(peak_int=0.9e14, wave_len=800, cyc_num=8, ellip=0.0) +filename = "SCSFI_H_0.9e14_800nm_8cyc_LP_ADKPara_ExpRate_QTMC.h5" +performSFI( + target = t, + laser = l, + init_cond_method = :ADK, + adk_tun_exit = :Para, + sample_t_intv = (-300,300), + sample_t_num = 50000, + sample_cutoff_limit = 1e-16, + ss_kd_max = 1.0, + ss_kd_num = 400, + ss_kz_max = 1.0, + ss_kz_num = 400, + rate_prefix = :ExpRate, + traj_phase_method = :QTMC, + traj_t_final = 450, + traj_rtol = 1e-6, + save_3D_spec = true, + final_p_max = (1,1,1), + final_p_num = (400,400,400), + save_path = filename + ) \ No newline at end of file diff --git a/examples/example_phase_methods_SCTS.jl b/examples/example_phase_methods_SCTS.jl new file mode 100644 index 0000000..3be2675 --- /dev/null +++ b/examples/example_phase_methods_SCTS.jl @@ -0,0 +1,47 @@ +# === example_phase_methods_SCTS.jl === +# +# To investigate the difference between the phase methods QTMC and SCTS, we emplopyed the QTMC and SCTS as the phase methods during the trajectory simulation. +# This is the SCTS task. +# +# To run the example, a julia intepreter (version ≥ 1.7) with the *SemiclassicalSFI* package (and its dependencies) installed is required. +# +# Usage: place example_phase_methods_SCTS.jl in the working directory, and execute: +# julia -t example_phase_methods_SCTS.jl +# where the `n_threads` should be replaced with the desired number of threads allocated for julia. +# +# Note: +# 1. This example takes a very long time (~10h each task for 4 threads) to finish. +# 2. In this example, the 3D momentum spectrum is collected, which is very memory-consuming, consider using fewer threads. +# 3. A 16-thread task is much less efficient than a 4-thread task and consumes much more memory. Therefore, it's suggested to use fewer threads (e.g., 4) per task. + +@info "SemiclassicalSFI Example - Phase Methods - SCTS" + +@info "Loading Packages..." +using SemiclassicalSFI +using SemiclassicalSFI.Targets +using SemiclassicalSFI.Lasers + +t = HAtom() +l = Cos4Laser(peak_int=0.9e14, wave_len=800, cyc_num=8, ellip=0.0) +filename = "SCSFI_H_0.9e14_800nm_8cyc_LP_ADKPara_ExpRate_SCTS.h5" +performSFI( + target = t, + laser = l, + init_cond_method = :ADK, + adk_tun_exit = :Para, + sample_t_intv = (-300,300), + sample_t_num = 50000, + sample_cutoff_limit = 1e-16, + ss_kd_max = 1.0, + ss_kd_num = 400, + ss_kz_max = 1.0, + ss_kz_num = 400, + rate_prefix = :ExpRate, + traj_phase_method = :SCTS, + traj_t_final = 450, + traj_rtol = 1e-6, + save_3D_spec = true, + final_p_max = (1,1,1), + final_p_num = (400,400,400), + save_path = filename + ) \ No newline at end of file diff --git a/examples/example_phase_methods_plot.jl b/examples/example_phase_methods_plot.jl new file mode 100644 index 0000000..325b4f5 --- /dev/null +++ b/examples/example_phase_methods_plot.jl @@ -0,0 +1,33 @@ +# === example_phase_methods_plot.jl === +# +# To correctly generate the plots using the code in the example, the HDF5, Colors, ColorSchemes, Plots and PyPlot (which is successfully precompiled) packages are also required to be installed via the package manager of julia. + + +@info "Plotting..." +using HDF5 +using Plots +pyplot() # PyPlot backend, need to install the PyPlot package manually. Switching to other backends is okay but the output might be slightly different. +include("ijet.jl") # modified jet colormap which has white color for the bottom value. +clim = (2,6) + +function plot_heatmap(h5file; kwargs...) + ion_prob = read(h5file, "ion_prob") + px = read(h5file, "px") + py = read(h5file, "py") + pz = read(h5file, "pz") + spec = read(h5file, "momentum_spec_3D") + spec ./= ion_prob # normalize the total ionization yield + @. spec = max(1e-100, spec) # remove zero value because the figure is displayed in logarithmic scale. + # plots the slice on the pz-px plane near py=0. + return heatmap(pz,px,log10.(mapreduce(i->spec[:,i,:],+,length(py)÷2-5:length(py)÷2+5))', xlim=(-1,1), ylim=(-1,1), c=:ijet, clim=clim, + aspectratio=:equal, tick_direction=:out, bordercolor=:black, framestyle=:box; kwargs...) +end + +figure_list = Vector{Any}(nothing,2) +figure_list[1] = plot_heatmap(h5open("SCSFI_H_0.9e14_800nm_8cyc_LP_ADKPara_ExpRate_QTMC.h5"); title="QTMC", xlabel=raw"$p_z$ (a.u.)", ylabel=raw"$p_x$ (a.u.)", legend=:none) +figure_list[2] = plot_heatmap(h5open("SCSFI_H_0.9e14_800nm_8cyc_LP_ADKPara_ExpRate_SCTS.h5"); title="SCTS", xlabel=raw"$p_z$ (a.u.)") + +l = @layout [a{0.45w} b{0.55w}] +plot(figure_list..., size=(600,300), layout=l, fmt=:svg) +savefig("example_phase_methods.pdf") +@info "Plot saved as \"example_phase_methods.pdf\"." \ No newline at end of file From dcc0357620690d0b1951bbc1f767a39ce3b1c7b2 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Thu, 3 Aug 2023 22:36:44 +0800 Subject: [PATCH 40/43] doc(doc/v1.4/example,update) Finished the two examples; Updated the doc in other sections. --- docs/make.jl | 6 +- docs/src/assets/example_attoclock.png | Bin 0 -> 762387 bytes docs/src/assets/example_phase_methods.png | Bin 0 -> 585340 bytes docs/src/example1_attoclock.md | 46 +++++++++++ docs/src/example2_phase_methods.md | 93 ++++++++++++++++++++++ docs/src/index.md | 2 +- docs/src/manual3_main_method.md | 7 +- examples/example_attoclock.jl | 1 + examples/example_phase_methods_QTMC.jl | 3 +- examples/example_phase_methods_SCTS.jl | 1 + 10 files changed, 155 insertions(+), 4 deletions(-) create mode 100644 docs/src/assets/example_attoclock.png create mode 100644 docs/src/assets/example_phase_methods.png create mode 100644 docs/src/example1_attoclock.md create mode 100644 docs/src/example2_phase_methods.md diff --git a/docs/make.jl b/docs/make.jl index 643a007..640eae2 100644 --- a/docs/make.jl +++ b/docs/make.jl @@ -12,7 +12,11 @@ makedocs( "Targets" => "manual1_targets.md", "Lasers" => "manual2_lasers.md", "Main Method" => "manual3_main_method.md" - ] + ], + "Examples" => [ + "Attoclock and Initial Condition Methods" => "example1_attoclock.md", + "Phase Methods" => "example2_phase_methods.md" + ] ], format = Documenter.HTML( ansicolor=true, diff --git a/docs/src/assets/example_attoclock.png b/docs/src/assets/example_attoclock.png new file mode 100644 index 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za8n>#zUCrRugvAy0rRW&yYw30_scJ@N6s=$nSeo`10yIiEV*YXP3br@$F=*09m861 zhS~ga*~nJNjGetIBnRUR9PTD_N$pqRZUBg-stt{+*E>b!6nA$sMVr;jzMkPrS3JU6 z71(D=tg5}Fg0#L;mwsD=^cdHjXUb6?=ewvj89({sY)cjdRrr zysUz!HJ;lL3pL2j#`W+FV{*nW2CMp4vZqC9#IJy<(I@7o&2y9^6VjE3zOai_RJc1$ z$WTcE=X7p?;9tI_O@JxC^DS$a|SvT>HA8?|J$-)C6PgpyE=~Hd+1RBm1O$66s-p``6c( zmzFGK0oNXjnFz~j8rWBK81HL>2VCSiUqT!^>1c6UQOeXxZy8D(@-YS0*y+(7i;r*>^;s^>$2p-Uv zd2im@@eFL%A!32O3~r+CvhpWc)@A^~A&_8xjPJ*|l)Q)CP^2MvnS*sVA*Kfs40&o| z;>-ejwY;;iZ1ORyMP|^1`Nb=NABQS|yA-*vPNyh=v-haJId+^mVEcqYVGk%3xe)DFo&;hIaw}g~q#1 Y(OZ1d!iiC21QMvOtZ^b$5q add package_name@1.0 ``` - It is shown that *OrdinaryDiffEq@6.53.3* and *DiffEqGPU@2.4.1* runs well on Windows 10 (10.0.19044) and WSL Ubuntu (22.04.1 LTS). + It is shown that *OrdinaryDiffEq@6.53.3* and *DiffEqGPU@2.4.1* runs well on Windows 10 (10.0.19044), WSL Ubuntu (22.04.1 LTS) and Manjaro Linux (Uranos 23.0.0). ### Configuring Python and PySCF diff --git a/docs/src/manual3_main_method.md b/docs/src/manual3_main_method.md index b9e5469..70579d7 100644 --- a/docs/src/manual3_main_method.md +++ b/docs/src/manual3_main_method.md @@ -260,6 +260,11 @@ The GPU acceleration now only supports the NVIDIA graphic cards, which also requ !!! compat "Note: Experimental feature" GPU acceleration is an experimental feature of the package and the API may change in the near future. +!!! note "Note: GPU acceleration efficiency" + The GPU's advantage of speed over CPU may not be so obvious in the trajectory simulation. + Sometimes the program is even slower when using GPU. + Thus it's better to benchmark for specific hardware and choose the most efficient option. + ## Final Electron Collecting & Saving After the trajectory simulation ends, the electrons would be analyzed and collected. @@ -277,7 +282,7 @@ This library provides some parameters to customize the collecting and saving pro Electrons with positive final energies would be collected and placed on the 3D momentum grid determined by `final_p_max` and `final_p_num`. When setting `save_3D_spec = false`, the three-dimensional final momentum spectrum would be squashed into two-dimensional ones (by summing over the z axis). -The ``p_x``, ``p_y`` and ``p_z`` grids would be saved in entries that are named after `px`, `py` and `pz` respectively in the output file, and the final momentum spectrum would be saved in the `momentum_spec_2D` or `momentum_spec_3D` entry. +The ``p_x``, ``p_y`` and ``p_z`` grids would be saved in entries that are named after `px`, `py` and `pz` respectively in the output file, and the final momentum spectrum would be saved in the `momentum_spec_2D` or `momentum_spec_3D` entry (compressed to reduce the file size). ### Rydberg Final State Collecting diff --git a/examples/example_attoclock.jl b/examples/example_attoclock.jl index 0a2f989..60ad13b 100644 --- a/examples/example_attoclock.jl +++ b/examples/example_attoclock.jl @@ -1,6 +1,7 @@ # === example_attoclock.jl === # # With the aim of studying the influence of non-adiabatic effects on the attoclock signal, we employ ADK, SFA-AE and SFA to provide the initial conditions of the electrons, and perform trajectory simulations. +# The parameters are taken from [J. Phys. B 54, 144001 (2020)]. # # To run the example, a julia intepreter (version ≥ 1.7) with the *SemiclassicalSFI* package (and its dependencies) installed is required. # diff --git a/examples/example_phase_methods_QTMC.jl b/examples/example_phase_methods_QTMC.jl index 8a1668a..e30cb42 100644 --- a/examples/example_phase_methods_QTMC.jl +++ b/examples/example_phase_methods_QTMC.jl @@ -1,6 +1,7 @@ # === example_phase_methods_QTMC.jl === # -# To investigate the difference between the phase methods QTMC and SCTS, we emplopyed the QTMC and SCTS as the phase methods during the trajectory simulation. +# To investigate the difference between the phase methods QTMC and SCTS, we use an 8-cycle linearly polarized laser pulse, employing the QTMC and SCTS as the phase methods during the trajectory simulation. +# The parameters are taken from [Phys. Rev. A 94, 013415 (2016)]. # This is the QTMC task. # # To run the example, a julia intepreter (version ≥ 1.7) with the *SemiclassicalSFI* package (and its dependencies) installed is required. diff --git a/examples/example_phase_methods_SCTS.jl b/examples/example_phase_methods_SCTS.jl index 3be2675..b046803 100644 --- a/examples/example_phase_methods_SCTS.jl +++ b/examples/example_phase_methods_SCTS.jl @@ -1,6 +1,7 @@ # === example_phase_methods_SCTS.jl === # # To investigate the difference between the phase methods QTMC and SCTS, we emplopyed the QTMC and SCTS as the phase methods during the trajectory simulation. +# The parameters are taken from [Phys. Rev. A 94, 013415 (2016)]. # This is the SCTS task. # # To run the example, a julia intepreter (version ≥ 1.7) with the *SemiclassicalSFI* package (and its dependencies) installed is required. From 900613e50475a2e950f5d6f24b633b9fa6cc0774 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Sun, 6 Aug 2023 18:05:06 +0800 Subject: [PATCH 41/43] doc(doc/v1.4/sync) Sync the change of some methods' names. --- docs/src/manual1_targets.md | 14 +++++++------- docs/src/manual3_main_method.md | 12 ++++++------ 2 files changed, 13 insertions(+), 13 deletions(-) diff --git a/docs/src/manual1_targets.md b/docs/src/manual1_targets.md index 75d3506..70f3e75 100644 --- a/docs/src/manual1_targets.md +++ b/docs/src/manual1_targets.md @@ -93,20 +93,20 @@ Targets.MolSaveDataAs ### Molecular-SFI Data Preparation -To use the molecular strong-field ionization theories such as the MO-ADK and WFAT to provide the intitial conditions of the electrons, the structure coefficients of the `Molecule` have to be calculated beforehand and stored in the object. -Cf. the documentation of [`MolCalcMOADKCoeff!`](@ref) and [`MolCalcWFATData!`](@ref). +To use the molecular strong-field ionization theories such as the MO-SFA, MO-ADK and WFAT to provide the intitial conditions of the electrons, the structure coefficients of the `Molecule` have to be calculated beforehand and stored in the object. +Cf. the documentation of [`MolCalcAsympCoeff!`](@ref) and [`MolCalcWFATData!`](@ref). Evaluation of the structure coefficients depends on the external quantum chemistry packages. The [`Targets.MolecularCalculators`](@ref) module undertakes the task of communication with the external quantum packages. Currently only the [`PySCFMolecularCalculator`](@ref) is implemented. !!! tip "Customized calculation parameters" - When invoking `MolCalcMOADKCoeff!` and `MolCalcWFATData!` to perform calculation of structure coefficients, customized calculation parameters can be passed to the `kwargs` of these methods. - These parameters would be passed to the constructor method of the `MolecularCalculator` (e.g., the `basis` parameter of the [`PySCFMolecularCalculator`](@ref)), as well as the [`MolecularCalculators.calcStructFactorData`](@ref), [`MolecularCalculators.calcMOADKCoeff`](@ref) methods. + When invoking `MolCalcAsympCoeff!` and `MolCalcWFATData!` to perform calculation of structure coefficients, customized calculation parameters can be passed to the `kwargs` of these methods. + These parameters would be passed to the constructor method of the `MolecularCalculator` (e.g., the `basis` parameter of the [`PySCFMolecularCalculator`](@ref)), as well as the [`MolecularCalculators.calc_asymp_coeff`](@ref), [`MolecularCalculators.calc_WFAT_data`](@ref) methods. Refer to their documentation below for more information. ```@docs -Targets.MolCalcMOADKCoeff! +Targets.MolCalcAsympCoeff! Targets.MolCalcWFATData! ``` @@ -116,8 +116,8 @@ Targets.MolecularCalculators.PySCFMolecularCalculator ``` ```@docs -Targets.MolecularCalculators.calcStructFactorData -Targets.MolecularCalculators.calcMOADKCoeff +Targets.MolecularCalculators.calc_asymp_coeff +Targets.MolecularCalculators.calc_WFAT_data ``` ### Molecule's Orientation diff --git a/docs/src/manual3_main_method.md b/docs/src/manual3_main_method.md index 70579d7..8742370 100644 --- a/docs/src/manual3_main_method.md +++ b/docs/src/manual3_main_method.md @@ -61,19 +61,19 @@ mol = Molecule(atoms=["C","O"], atom_coords=[0 0 -0.180; 0 0 0.950], The input of the atom coordinates is in **Angstrom (Å)**, which is not atomic unit (Bohr). 1 Bohr = 0.53 Å. !!! tip "Data saving of the Molecule object" - If the user specifies `data_path` in the constructor method of `Molecule`, the data would be automatically saved each time the user invokes the [`MolCalcMOADKCoeff!`](@ref) and [`MolCalcWFATData!`](@ref). + If the user specifies `data_path` in the constructor method of `Molecule`, the data would be automatically saved each time the user invokes the [`MolCalcAsympCoeff!`](@ref) and [`MolCalcWFATData!`](@ref). However, if doesn't specify (in case the user does not wish to save the data), the data would not be saved, and the user has to manually invoke [`MolSaveDataAs`](@ref) to save the data afterwards. -#### Calculate MO-ADK Coefficients +#### Calculate Asymptotic Coefficients -To calculate the [MO-ADK](@ref MOADK) coefficients of the `Molecule` object, invoke the [`MolCalcMOADKCoeff!`](@ref) method: +To calculate the asymptotic coefficients of the `Molecule` object which is used in MO-SFA and [MO-ADK](@ref MOADK), invoke the [`MolCalcAsympCoeff!`](@ref) method: ```julia -MolCalcMOADKCoeff!(mol) +MolCalcAsympCoeff!(mol) ``` For typical small molecules, using default parameters usually gives satisfactory results. -However, for special demands, the user may refer to the documentation of [`MolCalcMOADKCoeff!`](@ref) and [`Targets.MolecularCalculators.calcMOADKCoeff`](@ref) for more calculation parameters. +However, for special demands, the user may refer to the documentation of [`MolCalcAsympCoeff!`](@ref) and [`Targets.MolecularCalculators.calc_asymp_coeff`](@ref) for more calculation parameters. #### Calculate WFAT Data @@ -83,7 +83,7 @@ MolCalcWFATData!(mol, orbitIdx_relHOMO = 0) ``` To obtain the data of other orbitals besides HOMO, the user may alter the `orbitIdx_relHOMO` parameter. -For custom calculation parameters, refer to the documentation of [`MolCalcWFATData!`](@ref) and [`Targets.MolecularCalculators.calcStructFactorData`](@ref). +For custom calculation parameters, refer to the documentation of [`MolCalcWFATData!`](@ref) and [`Targets.MolecularCalculators.calc_WFAT_data`](@ref). #### Setting the Molecule's Orientation From a2752cd10408c33625e40ed3dd3d057f30c1ad33 Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Sun, 6 Aug 2023 23:36:01 +0800 Subject: [PATCH 42/43] doc(doc/v1.4/update/targets_properties|methods) Updated the doc for `Targets`, added available properties and methods. --- docs/src/manual1_targets.md | 63 +++++++++++++++++++++++++++++++++++++ 1 file changed, 63 insertions(+) diff --git a/docs/src/manual1_targets.md b/docs/src/manual1_targets.md index 70f3e75..4fe3e07 100644 --- a/docs/src/manual1_targets.md +++ b/docs/src/manual1_targets.md @@ -18,6 +18,69 @@ Depth = 3 CurrentModule = SemiclassicalSFI.Targets ``` +```@setup manual_targets +using SemiclassicalSFI +using SemiclassicalSFI.Targets +``` + +## List of Available Properties and Methods + +The available properties and methods of the targets are listed below. +To obtain a property of the target, invoke the property as a method and pass the target object as an argument. The following shows an example. + +```@repl manual_targets +t = HeAtom() +IonPotential(t) +V = TargetPotential(t) +V(1.0,0.0,0.0) +``` + +### Atoms + +| |[`HydrogenLikeAtom`](@ref) | [`SAEAtom`](@ref) | +|:------------------|:-:|:-:| +|`IonPotential` | ✔ | ✔ | +|`AsympNuclCharge` | ✔ | ✔ | +|`SoftCore` | ✔ | | +|`TargetName` | ✔ | ✔ | +|`TargetPotential` | ✔ | ✔ | +|`TargetForce` | ✔ | ✔ | + +### Molecule + +#### Properties + +| property name | params | example | +|:------------------------------|:------------------------------|:----------------------------------| +|`MolAtoms` | -- |`["H","H"]` | +|`MolAtomCoords` | -- |`[0.0 0.0 -0.375; 0.0 0.0 0.375]` | +|`MolCharge` | -- |`0` | +|`MolEnergyDataAvailable` | -- |`true` | +|`MolEnergyLevels` | -- |`[-0.590975, 0.174188, ...]` | +|`MolHOMOIndex` | -- |`1` | +|`MolHOMOEnergy` | -- |`-0.590975` | +|`MolWFATAvailableIndices` | -- |`Set([0])` | +|`MolWFATData` |`orbitIdx_relHOMO=0` | -- | +|`MolWFATStructureFactor_G` |`orbitIdx_relHOMO=0,nξ,m,β,γ` |`1.91369 - 1.46476e-33im` | +|`MolAsympCoeffAvailableIndices`| -- |`Set([0])` | +|`MolAsympCoeff` |`orbitIdx_relHOMO=0` | -- | +|`MolMOADKStructureFactor_B` |`orbitIdx_relHOMO=0,m_,β,γ` |`2.21496 + 0.0im` | +|[`MolRotation`](@ref) | -- |`(0.0,0.0,0.0)` | +|`IonPotential` |`orbitIdx_relHOMO=0` |`0.590975` | +|`AsympNuclCharge` | -- |`1` | +|`TargetName` | -- |`"Hydrogen"` | +|`TargetPotential` | -- | -- | +|`TargetForce` | -- | -- | + +#### Methods + +| method name | params | +|:------------------------------|:--------------------------------------| +|[`SetMolRotation`](@ref) |`α,β,γ` or `(α,β,γ)` | +|`MolCalcEnergyData!` |`orbitIdx_relHOMO=0, MCType, kwargs...`| +|[`MolCalcWFATData!`](@ref) |`orbitIdx_relHOMO=0, MCType, kwargs...`| +|[`MolCalcAsympCoeff!`](@ref) |`orbitIdx_relHOMO=0, MCType, kwargs...`| + ## Hydrogen-Like Atom A hydrogen-like atom has a potential of the form From ce21498688d2c7b7f8a6aabe4936a7b3e90b84fe Mon Sep 17 00:00:00 2001 From: Mingyu Zhu Date: Mon, 7 Aug 2023 10:19:07 +0800 Subject: [PATCH 43/43] doc(doc/v1.4/update/MO-ADK) Updated the MO-ADK theory. --- docs/src/theory1_initial_conditions.md | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/docs/src/theory1_initial_conditions.md b/docs/src/theory1_initial_conditions.md index bed0ddb..3b1724e 100644 --- a/docs/src/theory1_initial_conditions.md +++ b/docs/src/theory1_initial_conditions.md @@ -231,16 +231,16 @@ The molecular ADK (MO-ADK) theory generalizes the original ADK theory by extendi In the MO-ADK theory, the wavefunction of a linear molecule's ionizing orbital behaves asymptotically as ```math -\psi_0^{(m)}(\bm{r}) \sim \sum_l F_l(r) Y_{lm}(\theta,\phi) +\psi_0(\bm{r}) \sim \sum_{lm} F_{lm}(r) Y_{lm}(\theta,\phi) ``` -in the molecular frame (MF) when ``r\rightarrow\infty``, where ``m`` denotes the magnetic quantum number along the molecular axis (``m=0,1,2`` denotes ``\sigma,\pi`` and ``\delta`` symmetries respectively). -Assigning ``\kappa=\sqrt{2I_{\mathrm{p}}}``, the ``F_l(r)`` has the following asymptotic behavior when ``r\rightarrow\infty``: +in the molecular frame (MF) when ``r\rightarrow\infty``. +Assigning ``\kappa=\sqrt{2I_{\mathrm{p}}}``, the ``F_{lm}(r)`` has the following asymptotic behavior when ``r\rightarrow\infty``: ```math -F_l(r) \sim C_l r^{Z/\kappa-1} \mathrm{e}^{-\kappa r}. +F_{lm}(r) \sim C_{lm} r^{Z/\kappa-1} \mathrm{e}^{-\kappa r}. ``` -In numerical implementation we obtain the parameters ``C_l`` by fitting the above expression [^Zhang_2015], and the ``F_l(r)`` is found by the spherical-harmonic expansion of the wavefunction: +In numerical implementation we obtain the parameters ``C_{lm}`` by fitting the above expression [^Zhang_2015], and the ``F_{lm}(r)`` is found by the spherical-harmonic expansion of the wavefunction: ```math -F_l(r) = \int \mathrm{d}\bm{\Omega} Y_{lm}^{*}(\bm{\Omega}) \psi_0^{(m)}(\bm{r}). +F_{lm}(r) = \int \mathrm{d}\bm{\Omega} Y_{lm}^{*}(\bm{\Omega}) \psi_0(\bm{r}). ``` [^Zhang_2015]: Zhang, B. *et al.*, SLIMP: Strong Laser Interaction Model Package for Atoms and Molecules. *Comp. Phys. Comm.* **192**, 330–341 (2015). DOI: [10.1016/j.cpc.2015.02.031](https://dx.doi.org/10.1016/j.cpc.2015.02.031) @@ -253,11 +253,11 @@ The angle-dependent tunneling ionization rate in the MO-ADK theory reads where the molecule's orientation is described using a set of Euler angles ``\hat{\bm{R}} = (\alpha,\beta,\gamma)`` (``z-y'-z''`` convention), which represents the rotational transformation from the MF to the LF; ``B_{m'}(\beta,\gamma)`` are the structural parameters which depend on the molecule's orbital wavefunction (here we omitted the ``\alpha`` dependence because the structural parameters are independent of ``\alpha``). The structural parameters ``B_{m'}(\beta,\gamma)`` have the following expression: ```math -B_{m'}(\beta,\gamma) = C_l d_{m' m}^{l}(\beta) \mathrm{e}^{-\mathrm{i}m\gamma} Q_{l m'}, +B_{m'}(\beta,\gamma) = \sum_{lm} C_{lm} d_{m' m}^{l}(\beta) \mathrm{e}^{-\mathrm{i}m\gamma} Q_{l m'}, ``` with ``d_{m' m}^{l}(\beta)`` being the Wigner-``d`` rotation matrix, and ```math -Q_{l m'} = (-1)^{m'} \sqrt{\frac{(2l+1)(l+|m'|)!}{2(l-|m'|)!}}. +Q_{l m'} = (-1)^{(m'+|m'|)/2} \sqrt{\frac{(2l+1)(l+|m'|)!}{2(l-|m'|)!}}. ``` To ultilize the MO-ADK theory to provide the initial conditions in the trajectory simulation, we simply adopt the result of the atomic ADK theory:

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