epiq: An open-source software for the calculation of electron-phonon interaction related properties - CNRS - Centre national de la recherche scientifique
Article Dans Une Revue Computer Physics Communications Année : 2024

epiq: An open-source software for the calculation of electron-phonon interaction related properties

Giovanni Marini
Guglielmo Marchese
  • Fonction : Auteur
Gianni Profeta
  • Fonction : Auteur
Francesco Macheda
  • Fonction : Auteur
Nathalie Vast
  • Fonction : Auteur
Francesco Mauri
  • Fonction : Auteur
Matteo Calandra
  • Fonction : Auteur

Résumé

epiq, (Electron-Phonon wannier Interpolation over k and q-points), is an open-source software for the calculation of electron-phonon interaction related properties from first principles. Acting as a post-processing tool for a DFPT code ( Quantum ESPRESSO ) and wannier90 packages, epiq exploits the localization of the deformation potential in the Wannier function basis and the stationary properties of a force-constant functional with respect to the first-order perturbation of the electronic charge density to calculate many electron-phonon related properties with high accuracy and free from convergence issues related to Brillouin zone sampling. epiq features includes: the adiabatic and non-adiabatic phonon dispersion, superconducting properties (including the superconducting band gap in the Migdal-Eliashberg formulation), double-resonant Raman spectra and lifetime of excited carriers. The possibility to customize most of its input makes epiq a versatile and interoperable tool. Particularly relevant is the interaction with the Stochatic Self-Consistent Harmonic Approximation (SSCHA) allowing anharmonic effects to be included in the calculation of electron-properties. The scalability * These authors contributed equally.

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Dates et versions

hal-04778615 , version 1 (12-11-2024)

Identifiants

Citer

Giovanni Marini, Guglielmo Marchese, Gianni Profeta, Jelena Sjakste, Francesco Macheda, et al.. epiq: An open-source software for the calculation of electron-phonon interaction related properties. Computer Physics Communications, 2024, 295, pp.108950. ⟨10.1016/j.cpc.2023.108950⟩. ⟨hal-04778615⟩
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