Efficient Quantum Simulations of Metals within the Γ-Point Approximation: Application to Carbon and Inorganic 1D and 2D Materials

Molecular dynamics simulations using quantum mechanics for the electronic system, i.e., within the Born–Oppenheimer or related Car–Parrinello approximation, became feasible and popular in recent years for very large systems. The most common setup for these simulations is the supercell method in conjunction with the Γ-point approximation. Here we provide a tool which is useful to choose the supercell of the considered system such that it makes it appear to have either an as large as possible band gap (optimized for Car–Parrinello setup) or the metallic character reflected at the Γ point (e.g., fold the Dirac point to the Γ point for graphene and carbon nanotubes) in order to monitor the metallic character in a trajectory. We address carbon nanotubes, graphene, and inorganic TS2 analogues with T = Re, Nb. We further provide a simple Hückel code, which allows checking the electronic states close to the Fermi level within the Γ-point approximation, and we test its predictions against the density-functional-based tight-binding approach.