| Autor: |
Klymenko, M. V., Vaitkus, J. A., Smith, J. S., Cole, J. H. |
| Rok vydání: |
2020 |
| Předmět: |
|
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1016/j.cpc.2020.107676 |
| Popis: |
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. |
| Databáze: |
arXiv |
| Externí odkaz: |
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