EPW: A program for calculating the electron–phonon coupling using maximally localized Wannier functions

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract EPW (Electron–Phonon coupling using Wannier functions) is a program written in Fortran90 for calculating the electron–phonon coupling in periodic systems using density-functional perturbation theory and maximally localized Wannier functions. EPW can calculate electron–phonon interaction self-energies, electron–phonon spectral functions, and total as well as mode-resolved electron–phonon coupling strengths. The calculation of the electron–phonon coupling requires a very accurate sampling of el... Title of program: EPW Catalogue Id: AEHA_v1_0 Nature of problem The calculation of the electron-phonon coupling from first principles requires a very accurate sampling of electron-phonon scattering processes throughout the Brillouin zone; hence reliable calculations can be prohibitively timeconsuming. Versions of this program held in the CPC repository in Mendeley Data AEHA_v1_0; EPW; 10.1016/j.cpc.2010.08.027 AEHA_v2_0; EPW; 10.1016/j.cpc.2016.07.028

本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2018年）。
摘要：EPW（Electron–Phonon coupling using Wannier functions，基于瓦尼尔函数的电子-声子耦合程序）是一款采用Fortran90语言编写的程序，可借助密度泛函微扰理论与极大局域化瓦尼尔函数，计算周期性体系中的电子-声子耦合。EPW能够计算电子-声子相互作用自能、电子-声子谱函数，以及总电子-声子耦合强度与模式分辨的电子-声子耦合强度。电子-声子耦合的计算需要对电子-声子散射过程进行高精度采样（原文此处存在截断）。
程序标题：EPW
目录编号：AEHA_v1_0
问题本质：从第一性原理出发计算电子-声子耦合，需要在整个布里渊区中对电子-声子散射过程进行高精度采样；因此可靠的计算往往耗时惊人，计算成本极高。
Mendeley数据集中CPC程序库内留存的该程序版本：
AEHA_v1_0; EPW; 10.1016/j.cpc.2010.08.027
AEHA_v2_0; EPW; 10.1016/j.cpc.2016.07.028

搜集汇总

背景与挑战

背景概述

EPW是一个用于计算周期性系统中电子-声子耦合的Fortran90程序，采用密度泛函微扰理论和最大局域化Wannier函数。该程序能够计算电子-声子相互作用自能、电子-声子谱函数以及耦合强度，适用于表面科学、凝聚态物理和计算物理等领域。