论文标题

Nanonet:半经验紧密结合模型的可扩展Python框架

NanoNET: an extendable Python framework for semi-empirical tight-binding models

论文作者

Klymenko, M. V., Vaitkus, J. A., Smith, J. S., Cole, J. H.

论文摘要

我们提出了一种新型的开源Python框架,称为Nanonet(纳米级非平衡电子传输),用于对电子结构和传输进行建模。我们的方法基于紧密结合方法和非平衡绿色功能理论。该框架的核心功能是提供从原子坐标列表中有效构建紧密结合的哈密顿矩阵的设施,以及以致密,稀疏或块状三分线形式的两点积分的查找表。该框架实现了一种基于$ kd $ -tree最近的邻居搜索的方法,并且适用于隔离的原子簇和周期结构。一组用于检测哈密顿矩阵的块 - 三角对角结构的子例程,并将其分成一系列的对角线和偏对基块是基于带有递归的新贪婪算法。此外,开发的软件还配备了一组用于计算复杂频带结构,弹性散射过程的自我功能以及Green功能的程序。通过计算硅纳米线的频带结构和传输特性以及散装二晶的带状结构来说明计算框架的使用和功能的示例。

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.

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