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

作者：Noffsinger Jesse^*; Giustino Feliciano; Malone Brad D; Park Cheol Hwan; Louie Steven G; Cohen Marvin L

来源：Computer Physics Communications, 2010, 181(12): 2140-2148.

DOI：10.1016/j.cpc.2010.08.027

• Superconductivity
• First-principles
• DFT
• DFPT
• Electron-phonon
• Wannier

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 electron-phonon scattering processes throughout the Brillouin zone, hence reliable calculations can be prohibitively time-consuming. EPW combines the Kohn-Sham electronic eigenstates and the vibrational eigenmodes provided by the Quantum ESPRESSO package (see Giannozzi et al., 2009 [1]) with the maximally localized Wannier functions provided by the wannier90 package (see Mostofi et al., 2008 [2]) in order to generate electron-phonon matrix elements on arbitrarily dense Brillouin zone grids using a generalized Fourier interpolation. This feature of EPW leads to fast and accurate calculations of the electron-phonon coupling, and enables the study of the electron-phonon coupling in large and complex systems.

• 出版日期2010-12