论文标题
Linretrace：线性响应运输中心
LinReTraCe: The Linear Response Transport Centre
论文作者
论文摘要
我们描述了“线性响应传输中心”（Linretrace），这是用于模拟固体传输特性的包装。 Linretrace捕获了半古典玻尔兹曼技术以外的量子（IN）相干效应，同时产生了类似的数值成本。启用算法创新是对库博公式的半分析评估，用于阻力和Hall，Seebeck和Nernst的系数。我们详细介绍了该程序的架构，其界面和用法，并使用了WIEN2K，VASP和WANNIER90等电子结构软件包以及多功能的紧密结合设置。
We describe the "Linear Response Transport Centre" (LinReTraCe), a package for the simulation of transport properties of solids. LinReTraCe captures quantum (in)coherence effects beyond semi-classical Boltzmann techniques, while incurring similar numerical costs. The enabling algorithmic innovation is a semi-analytical evaluation of Kubo formulae for resistivities and the coefficients of Hall, Seebeck and Nernst. We detail the program's architecture, its interface and usage with electronic-structure packages such as WIEN2k, VASP, and Wannier90, as well as versatile tight-binding settings.
