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

DOI10.1016/J.CPC.2010.08.027MaRDI QIDQ546804zbMATH OpenOpenAlexDBLPWikidataFDO

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

Publication date 30 June 2011

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1005.4418

zbMATH Keywords

DFPTDFTelectron-phonon interactionfirst principlessuperconductivityWannier functions

Mathematics Subject Classification ID

Statistical mechanics of superconductors (82D55)

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 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 [1] with the maximally localized Wannier functions provided by the wannier90 package [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.

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Cites work

• Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
• Existence of the exponentially localized Wannier functions
• scientific article; zbMATH DE number 3115827 (Why is no real title available?)
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• Sampling -- 50 years after Shannon

Cited in

(6)

• EPW
• WanTiBEXOS: a Wannier based tight binding code for electronic band structure, excitonic and optoelectronic properties of solids
• \texttt{HP} -- a code for the calculation of Hubbard parameters using density-functional perturbation theory
• \textsc{BoltzWann}: a code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
• A non-iterative method for vertex corrections of the Kubo formula for electric conductivity
• Electron–Phonon Superconductivity in Boron‐Based Chalcogenide (X= S, Se) Monolayers

Describes a project that uses

Uses Software

• Wannier90
• Quantum Espresso
• fhi98PP

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