NanoNET: An extendable Python framework for semi-empirical tight-binding models

Abstract

We present a novel open-source Python framework called NanoNET (Nanoscale Non-equilibrium Electron Transport) for modeling electronic structure and transport. Our method is based on the tight-binding method and non-equilibrium Green's function theory. The core functionality of the framework is providing facilities for efficient construction of tight-binding Hamiltonian matrices from a list of atomic coordinates and a lookup table of the two-center integrals in dense, sparse, or block-tridiagonal forms. The framework implements a method based on kd-tree nearest-neighbor search and is applicable to isolated atomic clusters and periodic structures. A set of subroutines for detecting the block-t..