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 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.

References in corpus (15)

• Kwant: a software package for quantum transport
• The Kernel Polynomial Method
• Improvements on non-equilibrium and transport Green function techniques: the next-generation transiesta
• GOLLUM: a next-generation simulation tool for electron, thermal and spin transport
• Toward a realistic description of multilayer black phosphorus: from $GW$ approximation to large-scale tight-binding simulations
• A Self-Consistent First-Principles Technique Having Linear Scaling
• KITE: high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures
• Optimal block-tridiagonalization of matrices for coherent charge transport
• Analysis of approximate nearest neighbor searching with clustered point sets
• Efficient linear-scaling quantum transport calculations on graphics processing units and applications on electron transport in graphene
• An efficient tight-binding mode-space NEGF model enabling up to million atoms III-V nanowire MOSFETs and TFETs simulations
• TBTK: A quantum mechanics software development kit
• Complex band structure and electronic transmission
• Büttiker probes and the Recursive Green's Function; an efficient approach to include dissipation in general configurations
• Electronic transport in Si:P delta-doped wires

Cited by in corpus (4)

• MagneticTB: A package for tight-binding model of magnetic and non-magnetic materials
• Extracting unconventional spin texture in two dimensional topological crystalline insulator bismuthene via tuning bulk-edge interactions
• AD-NEGF: An End-to-End Differentiable Quantum Transport Simulator for Sensitivity Analysis and Inverse Problems
• Localized Wannier function based tight-binding models for two-dimensional allotropes of bismuth