NanoNET : An extendable Python framework for semi-empirical tight-binding models
MV Klymenko, JA Vaitkus, JS Smith, JH Cole
COMPUTER PHYSICS COMMUNICATIONS | ELSEVIER | Published : 2021
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..View full abstract
Related Projects (1)
Awarded by Australian Research Council
The authors acknowledge support of the Australian Research Council through grant CE170100026 and CE170100039. This research was undertaken with the assistance of resources and services from the National Computational Infrastructure, which is supported by the Australian Government.