BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

Abstract We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite system are solved in the constant relaxation-time approximation and band energies and band derivatives are obtained via Wannier interpolations. Thanks to the exponential localization of the Wannier functions obtained, very high accuracy in the Brillouin zone i... Title of program: BoltzWann Catalogue Id: AEQX_v1_0 Nature of problem Obtain electronic and thermoelectric transport properties for crystals. Versions of this program held in the CPC repository in Mendeley Data AEQX_v1_0; BoltzWann; 10.1016/j.cpc.2013.09.015 AEQX_v2_0; BoltzWann; 10.1016/j.cpc.2014.05.004 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

搜集汇总

背景与挑战

背景概述

该数据集是BoltzWann代码，用于计算晶体材料的热电和电子输运性质，基于最大局域化Wannier函数基组和半经典玻尔兹曼输运方程，适用于凝聚态物理和计算物理领域的研究。数据集发布于2014年，包含代码文件和相关文档，旨在支持材料科学中的高性能输运模拟。