| Title: |
EPIq: An open-source software for the calculation of electron-phonon interaction related properties |
| Authors: |
Marini Giovanni; Marchese G.; Profeta G.; Sjakste J.; Macheda F.; Vast N.; Mauri F.; Calandra Matteo |
| Contributors: |
Marini, Giovanni; Marchese, G.; Profeta, G.; Sjakste, J.; Macheda, F.; Vast, N.; Mauri, F.; Calandra Buonaura, Matteo |
| Publication Year: |
2024 |
| Collection: |
Università degli Studi di Trento: CINECA IRIS |
| Description: |
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. |
| Document Type: |
article in journal/newspaper |
| Language: |
English |
| Relation: |
info:eu-repo/semantics/altIdentifier/wos/WOS:001102536700001; volume:295 (February 2024); issue:108950; journal:COMPUTER PHYSICS COMMUNICATIONS; https://hdl.handle.net/11572/397473; https://www.sciencedirect.com/science/article/pii/S0010465523002953 |
| DOI: |
10.1016/j.cpc.2023.108950 |
| Availability: |
https://hdl.handle.net/11572/397473; https://doi.org/10.1016/j.cpc.2023.108950; https://www.sciencedirect.com/science/article/pii/S0010465523002953 |
| Rights: |
info:eu-repo/semantics/openAccess ; license:Creative commons ; license uri:http://creativecommons.org/licenses/by/4.0/ |
| Accession Number: |
edsbas.D63D73D8 |
| Database: |
BASE |