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EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions

Samuel Poncé1*, Elena Roxana Margine2*, Carla Verdi1*, Feliciano Giustino1*

1 Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK

2 Department of Physics, Applied Physics and Astronomy, Binghamton University-SUNY, Binghamton, NY 13902, USA

* Corresponding authors emails: samuel.pon@gmail.com, emargine@binghamton.edu, carla.verdi@materials.ox.ac.uk, fgiustino@oden.utexas.edu
DOI10.24435/materialscloud:tf-kf [version v1]

Publication date: Jun 21, 2020

How to cite this record

Samuel Poncé, Elena Roxana Margine, Carla Verdi, Feliciano Giustino, EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions, Materials Cloud Archive 2020.58 (2020), doi: 10.24435/materialscloud:tf-kf.

Description

The EPW (Electron-Phonon coupling using Wannier functions) software is a Fortran90 code that uses density-functional perturbation theory and maximally localized Wannier functions for computing electron-phonon couplings and related properties in solids accurately and efficiently. The EPW v4 program can be used to compute electron and phonon self-energies, linewidths, electron-phonon scattering rates, electron-phonon coupling strengths, transport spectral functions, electronic velocities, resistivity, anisotropic superconducting gaps and spectral functions within the Migdal-Eliashberg theory. The code now supports spin-orbit coupling, time-reversal symmetry in non-centrosymmetric crystals, polar materials, and k and q-point parallelization. Considerable effort was dedicated to optimization and parallelization, achieving almost a ten times speedup with respect to previous releases. A computer test farm was implemented to ensure stability and portability of the code on the most popular compilers and architectures. Since April 2016, version 4 of the EPW code is fully integrated in and distributed with the Quantum ESPRESSO package, and can be downloaded through at https://gitlab.com/QEF/q-e

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Files

File name Size Description
README.md
MD5md5:d5b93cb65d06ff075459e11778fd9007
1.6 KiB Description of the data
Ponce-CPC-2016.tar
MD5md5:06b8275acde7a69090fcbf964bc282a0
1.8 MiB Contains the data to reproduce the calculations done in the paper.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

Keywords

Electron-phonon coupling Wannier functions Electronic transport Superconductivity PRACE

Version history:

2020.58 (version v1) [This version] Jun 21, 2020 DOI10.24435/materialscloud:tf-kf