NanoNET swMATH ID: 35709 Software Authors: Klymenko, M. V.; Vaitkus, J. A.; Smith, J. S.; Cole, J. H. Description: NanoNET: an extendable Python framework for semi-empirical tight-binding models. We present a novel open-source Python framework called NanoNET (Nanoscale Non-equilibrium Electron Transport) for modelling 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-neighbour search and is applicable to isolated atomic clusters and periodic structures. A set of subroutines for detecting the block-tridiagonal structure of a Hamiltonian matrix and splitting it into series of diagonal and off-diagonal blocks is based on a new greedy algorithm with recursion. Additionally the developed software is equipped with a set of programs for computing complex band structure, self-energies of elastic scattering processes, and Green’s functions. Examples of usage and capabilities of the computational framework are illustrated by computing the band structure and transport properties of a silicon nanowire as well as the band structure of bulk bismuth. Homepage: https://arxiv.org/abs/2010.07463 Source Code: https://github.com/freude/NanoNet Dependencies: Python Keywords: Python framework; Computational Physics; arXiv_physics.comp-ph; Nanoscale; Electron Transport; tight-binding method; Hamiltonian matrix; kd-tree; band matrix; block-tridiagonal matrix; non-equilibrium; Green functions Related Software: Kwant; Qsymm; MagneticTB; PythTB; SpaceGroupIrep; Z2pack; ISOTROPY; Quantum Espresso; ABINIT; Wannier90; Mathematica; SPRKKR; Tight-Binding Studio; WannierTools; AFLOW; ASE; SMEAGOL; pybinding; GOLLUM; GPAW Cited in: 1 Document Standard Articles 1 Publication describing the Software Year NanoNET: an extendable Python framework for semi-empirical tight-binding models arXiv M. V. Klymenko, J. A. Vaitkus, J. S. Smith, J. H. Cole 2020 Cited by 4 Authors 1 Liu, Gui-Bin 1 Yao, Yugui 1 Yu, Zhi-Ming 1 Zhang, Zeyin Cited in 1 Serial 1 Computer Physics Communications Cited in 3 Fields 1 Group theory and generalizations (20-XX) 1 Quantum theory (81-XX) 1 Statistical mechanics, structure of matter (82-XX) Citations by Year