An accelerated algorithm for full band electron–phonon scattering rate computation

Abstract
Computing scattering rates of electrons and phonons stands at the core of studies of electron transport properties. In the high field regime, the interactions between all electron bands with all phonon bands need to be considered. This full band interaction implies a huge computational burden in calculating scattering rates. In this study, a new accelerated algorithm is presented for this task, which speeds up the computation by two orders of magnitude (100 times) and dramatically simplifies ...

Title of program: Scattering_band_by_band
Catalogue Id: AEUH_v1_0

Nature of problem
Electron-phonon scattering is a fundamental problem in studying electron transport in condensed matters. There are situations where the scattering rates need to be updated frequently during a simulation, e.g. when hot phonon effects are considered. The speed of scattering calculation is very important in such cases.

Versions of this program held in the CPC repository in Mendeley Data
AEUH_v1_0; Scattering_band_by_band; 10.1016/j.cpc.2014.08.009

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要：计算电子和声子的散射率是研究电子输运特性的核心内容。在高场域中，需考虑所有电子能带与所有声子能带之间的相互作用。这种全能带相互作用在计算散射率时带来巨大的计算负担。本研究提出了一种新的加速算法，该算法将计算速度提高了两个数量级（100倍），并极大地简化了……
程序名称：Scattering_band_by_band
目录编号：AEUH_v1_0
问题性质：电子-声子散射是研究凝聚态物质中电子输运的基本问题。在需要频繁更新散射率的情况下，例如考虑热声子效应时，散射计算的速率尤为重要。
CPC数据存储库中Mendeley Data中保存的该程序版本：AEUH_v1_0；Scattering_band_by_band；10.1016/j.cpc.2014.08.009
该程序已从贝尔法斯特女王大学（1969-2018年）持有的CPC程序库中导入。