EPIq : an open-source software for the calculation of electron-phonon interaction related properties

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 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 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.

References in corpus (8)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Theory of double-resonant Raman spectra in graphene: intensity and line shape of defect-induced and two-phonon bands
• Exponential localization of Wannier functions in insulators
• Spectral and Fermi surface properties from Wannier interpolation
• Superconducting hydrides under pressure
• Two-dimensional analysis of the double-resonant 2D Raman mode in bilayer graphene
• The Raman fingerprint of rhombohedral graphite

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• Verification and Validation of zero-point electron-phonon renormalization of the bandgap, mass enhancement, and spectral functions
• Theory of infrared double-resonance Raman spectrum in graphene: the role of the zone-boundary electron-phonon enhancement
• Accurate Electron-phonon Interactions from Advanced Density Functional Theory
• Superconductor discovery in the emerging paradigm of Materials Informatics
• Magnetism-Enhanced Strong Electron-Phonon Coupling in Infinite-Layer Nickelate
• Electron-phonon vertex correction effect in superconducting H3S
• Variational formulation of dynamical electronic response functions in presence of nonlocal exchange interactions
• Grid-Free Evaluation of Phonon-Limited Electronic Relaxation Times and Transport Properties
• QR${}^2$-code: An open-source program for double resonance Raman spectra
• Non-adiabatic phonon self-energy due to electrons with finite linewidths
• Light-Induced Transient Polarization Reversal in Rhombohedrally Stacked Bilayer Transition Metal Dichalcogenides via an Electronic Mechanism
• Generalized deformation potential and machine-learning approaches for electron-phonon coupling and thermoelectric transport in semiconductors