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 density-functional perturbation theory code (Quantum ESPRESSO) and wannier90, 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 include: 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 Stochastic Self-Consistent Harmonic Approximation (SSCHA) allowing anharmonic effects to be included in the calculation of electron-properties. The scalability offered by the Wannier representation combined with a straightforward workflow and easy-to-read input and output files make epiq accessible to the wide condensed matter and material science communities.
EPIq: An open-source software for the calculation of electron-phonon interaction related properties
Profeta, G.;
2024-01-01
Abstract
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 density-functional perturbation theory code (Quantum ESPRESSO) and wannier90, 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 include: 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 Stochastic Self-Consistent Harmonic Approximation (SSCHA) allowing anharmonic effects to be included in the calculation of electron-properties. The scalability offered by the Wannier representation combined with a straightforward workflow and easy-to-read input and output files make epiq accessible to the wide condensed matter and material science communities.File | Dimensione | Formato | |
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