Epiq: An Open-Source Software for the Calculation of Electron-Phonon Interaction Related Properties

Marini, G; Calandra, Matteo; Profeta, G.; Marchese, Guglielmo; Macheda, Francesco; Sjakste, Jelena; Vast, Nathalie; Mauri, Francesco

doi:10.2139/ssrn.4529969

Cited by 2 publications

(1 citation statement)

References 58 publications

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“…It was publicly released in 2010 under a GNU General Public License (GPL) 11 and is being distributed within the Quantum ESPRESSO materials simulation suite 12 since 2016. In addition to EPW, several software projects have been developed in recent years to address electron-phonon interactions, including: Perturbo 13 , elphbolt 14 , Phoebe 15 , and EPIq 16 . All these packages rely on the same interpolation methodology employed by EPW 10 .…”

Section: Introductionmentioning

confidence: 99%

Electron–phonon physics from first principles using the EPW code

Lee,

Poncé,

Bushick

et al. 2023

npj Comput Mater

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EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally localized Wannier functions to efficiently compute electron–phonon coupling matrix elements, and to perform predictive calculations of temperature-dependent properties and phonon-assisted quantum processes in bulk solids and low-dimensional materials. Here, we report on significant developments in the code since 2016, namely: a transport module for the calculation of charge carrier mobility under electric and magnetic fields using the Boltzmann transport equation; a superconductivity module for calculations of phonon-mediated superconductors using the anisotropic multi-band Eliashberg theory; an optics module for calculations of phonon-assisted indirect transitions; a module for the calculation of small and large polarons without supercells; and a module for calculating band structure renormalization and temperature-dependent optical spectra using the special displacement method. For each capability, we outline the methodology and implementation and provide example calculations.

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