BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients

BoltzTraP2 is a software package for calculating a smoothed Fourier expression of periodic functions and the Onsager transport coefficients for extended systems using the linearized Boltzmann transport equation. It uses only the band and k-dependent quasi-particle energies, as well as the intra-band optical matrix elements and scattering rates, as input. The code can be used via a command-line interface and/or as a Python module. It is tested and illustrated on a simple parabolic band example as well as silicon. The positive Seebeck coefficient of lithium is reproduced in an example of going beyond the constant relaxation time approximation.

BoltzTraP2是一款用于计算周期性函数的平滑傅里叶表达式以及扩展系统中Onsager传输系数的软件包。该软件仅使用能带和k相关的准粒子能量、能带内光学矩阵元以及散射率作为输入。代码可通过命令行界面或作为Python模块使用。它已在简单的抛物线能带示例以及硅上进行了测试和说明。在超越恒定弛豫时间近似的一个示例中，锂的正塞贝克系数得到了再现。