Journal article

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

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..

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University of Melbourne Researchers

Grants

Awarded by Australian Research Council


Funding Acknowledgements

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.