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 modeling electronic structure and transport. Our method is based on the tight-binding non-equilibrium Green’s function theory. The core functionality of providing facilities efficient construction Hamiltonian matrices from list atomic coordinates lookup table two-center integrals in dense, sparse, or block-tridiagonal forms. implements kd-tree nearest-neighbor search applicable to isolated clusters periodic structures. A set subroutines detecting matrix splitting it into series diagonal off-diagonal blocks new greedy algorithm with recursion. Additionally developed software equipped programs computing complex band structure, self-energies elastic scattering processes, functions. Examples usage capabilities computational are illustrated by transport properties silicon nanowire as well bulk bismuth. Program Title: CPC Library link program files: https://doi.org/10.17632/b9p7kyzdj9.1 Developer’s repository link: https://github.com/freude/NanoNet Licensing provisions: MIT Programming language: Nature problem: solves problem which is, having parameters, construct one several desired In particular, some applications require those have reduced bandwidth and/or possess structure. Solution method: solved using combination kd-tree-based fast coordinate sorting. Furthermore, recursive proposed non-optimal way. Additionally, we propose an polynomial time optimizing block sizes. Additional features: Although resulting can be processed many existing packages, also has built-in standard tools diagonalizing functions that make independent tool solving problems.