Fast & Furious TBpack-Optimus for WLJS Notebooks

This is a special patch of TBpack v0.5.0 that is optimized be used with Wolfram Language Java Script (WLJS) Notebooks. Such Notebooks are created by a cross-platform graphical user interface - Electron application, that allows to run Wolfram Language code via Wolfram Engine. The Community Edition of Wolfram Engine is freely available for pre-production software development purposes. More details can be found in FAQ.

This patch is shipped as .paclet file attached below. It is missing MaTeX and Sneg packages as well as built-in documentation. Note that some functions (for example AtomicStructure) were amended and limited in their functionality to make them compatible with the 2.5.6 version of the Electron application. No changes were made in the main repository or attached source code.

Fig. 1: Electronic energy bands of a graphene nanoribbon

Fig. 2: Electronic wave function in a unit cell of a graphene nanoribbon

Fast & Furious TBpack-Optimus

Every chemmistry student knows that the nanostructure geometry optimization is must and 'first and foremost' before any electronic properties calculations. It is rather easy to make your professor insanely mad by skipping this procedure in your study. Although in the majority of the calculations stain effects are only minor and barely noticeable corrections, in some cases they make a crucial difference by inducing 'metal-semiconductor' transition that may significantly affect the electronic data interpretation with respect to transport properties. Fortunately, with TBpack it is now easy not only to make your professor happy but to put your hands on fascinating subtle intrinsic strain effects in nanostructures, such as the curvature effect in carbon nanotubes and edge relaxation in graphene nanoribbons. In this version, we have accomplished integration with such popular classical molecular dynamics simulators as LAMMPS and GULP. We have focused on 1D nanostructures, making their electronic properties calculating function extendable and customizible with respect to geometry optimization, so that you can even try to incorporate your own favorite optimization code. An additional feature of this release is that the TBpack core functions (Hamiltonian, ElectronicStructure and ElectronicBands1D) are now fully documented and integrated into the Wolfram Documentation Center. Enjoy using TBpack and drop us a line of feedback :)

Fast & Furious TBpack-Sneg

The modern literature on condensed matter physics favours presentation of the tight-binding model with a tool of quantum field theory referred to as the second quatization. In the second quantization approach a quantum system, that is normally a collection of particles confined by some potential, is fully described by its energy levels and the corresponding occupation numbers. In this so-called occupation number representation of quantum mechanics, one operates with creation and annihilation operators of a particle. In some areas such as quantum magnetism or superconductivity this approach forms a "first principles" basis, while in the electronic structure theory it can be avoided. In both cases, however, one can end up with a construction of the matrix Hamiltonian based on the same principles of the tight-binding model. In this version, TBpack has incorporated Sneg library by Rok Zitko as an independent component. Sneg library allows one to easily define operators and perform transformations within the second quantization formalism. Having this component at hand within TBpack facilitates a smooth pedagogical introduction into a range of topics originating from the modern condensed matter physics.

Fast & Furious TBpack-MaTeX

LaTeX typesetting is must for preparing high quality scientific graphics for labs, reports and publications. However, native Mathematica capabilities are somewhat limited in this respect. Luckily, a third party application MaTeX by Szabolcs Horvat has resolved this issue. MaTeX functions have been an integral part of TBpack since the very beginning. In addition to this, now MaTeX documentation is fully integrated into TBpack. This allows even those users who have no previous knowledge of MaTeX to present TBpack results in a publication quality format. Intall this release and just type 'MaTeX' in the Wolfram Documentation Center to start exploring MaTeX 1.7.8 as an integral part of TBpack.

Fast & Furious TBpack-Magnons

This version has a better compartibility of the documentation with Mathematica 10.

Fast & Furious TBpack-Magnons

The tight-binding model is a backbone of condensed matter physics. It describes phenomena ranging from electronic properties to superconductivity and quantum magnetism. Magnons are quasiparticles that are elementary excitations of spin waves in spin lattices. Unlike electrons that are fermions and carry spin-1/2, magnons have integer spin-1 and they are bosons. In this version of TBpack examples of a bosonic diagonalization and magnon band structure calculations have been added into the documentation, therefore the release is dubbed as Magnons. The native carbon functionality of the package has been also extended. This is an educational tool designed to be used in higher educational courses of Natural Sciences.

Fast & Furious TBpack-Carbon

This is an educational tool designed to be used in higher educational courses focused, in particular, on electronic and optical properties of carbon nanostructures. The main advantage of this tool is speed. The code is fast and ready for action. That is why it shares the name with famous media franchise about street racing and the 2006 racing video game in the Need for Speed series. Try to use it as a research tool as well ;)