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

Abstract
BoltzWann is a 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 int...

Title of program: BoltzWann
Catalogue Id: AEQX_v2_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)

摘要
BoltzWann是一款代码，旨在评估具有最大局域化Wannier函数基集的扩展系统的热电和电子传输特性。该程序通过常数弛豫时间近似解算均匀无限系统的半经典玻尔兹曼传输方程，并通过Wannier插值方法获得能带能量和能带导数。得益于Wannier函数所获得的指数局域化，该程序在布里渊区内部实现了极高的精度。

程序名称：BoltzWann
目录编号：AEQX_v2_0

问题性质
获取晶体的电子和热电传输特性

Mendeley数据中 CPC 存储库中持有的此程序的版本
AEQX_v1_0; BoltzWann; 10.1016/j.cpc.2013.09.015
AEQX_v2_0; BoltzWann; 10.1016/j.cpc.2014.05.004

该程序已从贝尔法斯特女王大学（1969-2019年）所持有的 CPC 程序库中导入。