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 :)