BoltzTraP. A code for calculating band-structure dependent quantities

Abstract
A program for calculating the semi-classic transport coefficients is described. It is based on a smoothed Fourier interpolation of the bands. From this analytical representation we calculate the derivatives necessary for the transport distributions. The method is compared to earlier calculations, which in principle should be exact within Boltzmann theory, and a very convincing agreement is found.

Title of program: BoltzTrap
Catalogue Id: ADXU_v1_0

Nature of problem
Analytic expansion of energy-bands. Calculation of semi-classic integrals

Versions of this program held in the CPC repository in Mendeley Data
ADXU_v1_0; BoltzTrap; 10.1016/j.cpc.2006.03.007

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

本文详细介绍了用于计算半经典传输系数的程序。该程序基于对能带进行平滑傅里叶插值的处理。基于此分析表示，我们计算了传输分布所需的导数。该方法与早期计算进行了比较，这些计算在玻尔兹曼理论原则上应具有精确性，并且发现了一种令人信服的一致性。程序名称：BoltzTrap；目录编号：ADXU_v1_0。

问题性质：能量带的解析展开；半经典积分的计算。

本程序在Mendeley Data的CPC程序库中持有的版本：ADXU_v1_0；BoltzTrap；10.1016/j.cpc.2006.03.007。

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