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

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。