EPW: A program for calculating the electron-phonon coupling using maximally localized Wannier functions - Condensed Matter > Other Condensed MatterReportar como inadecuado




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Abstract: EPW Electron-Phonon coupling using Wannier functions is a program writtenin FORTRAN90 for calculating the electron-phonon coupling in periodic systemsusing density-functional perturbation theory and maximally-localized Wannierfunctions. EPW can calculate electron-phonon interaction self-energies,electron-phonon spectral functions, and total as well as mode-resolvedelectron-phonon coupling strengths. The calculation of the electron-phononcoupling requires a very accurate sampling of electron-phonon scatteringprocesses throughout the Brillouin zone, hence reliable calculations can beprohibitively time-consuming. EPW combines the Kohn-Sham electronic eigenstatesand the vibrational eigenmodes provided by the Quantum-ESPRESSO package 1with the maximally localized Wannier functions provided by the wannier90package 2 in order to generate electron-phonon matrix elements on arbitrarilydense Brillouin zone grids using a generalized Fourier interpolation. Thisfeature of EPW leads to fast and accurate calculations of the electron-phononcoupling, and enables the study of the electron-phonon coupling in large andcomplex systems.



Autor: Jesse Noffsinger, Feliciano Giustino, Brad D. Malone, Cheol-Hwan Park, Steven G. Louie, Marvin L. Cohen

Fuente: https://arxiv.org/







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