LinReTraCe: The Linear Response Transport Centre
Materials Science
2023-08-11 v2 Strongly Correlated Electrons
Abstract
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.
Keywords
Cite
@article{arxiv.2206.06097,
title = {LinReTraCe: The Linear Response Transport Centre},
author = {Matthias Pickem and Emanuele Maggio and Jan M. Tomczak},
journal= {arXiv preprint arXiv:2206.06097},
year = {2023}
}
Comments
64 pages, 18 figures, submission to SciPost