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

Poncé, Samuel;Margine, E.R.;Verdi, C.;Giustino, F.
(2016) Computer Physics Communications — Vol. 209, p. 116-133 (2016)

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  • Poncé, Samuelorcid-logoUCLouvain
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  • Margine, E.R.Department of Physics, Applied Physics and Astronomy, Binghamton University-SUNY, Binghamton, NY 13902, USA
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  • Verdi, C.orcid-logoDepartment of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK
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  • Giustino, F.Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK
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Abstract
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 QE-forge at http://qeforge.org/gf/project/q-e.
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Poncé, S., Margine, E. R., Verdi, C., & Giustino, F. (2016). EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions. Computer Physics Communications, 209, 116-133. https://doi.org/10.1016/j.cpc.2016.07.028 (Original work published 2016)