Electron–phonon physics from first principles using the EPW code
Résumé
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. © 2023, Springer Nature Limited.
Mots clés
Boltzmann equation
Carrier mobility
Carrier transport
Chemical industry
Density functional theory
Open systems
Perturbation techniques
Phonons
Quantum chemistry
Ab initio calculations
Density-functional perturbation theory
Electron phonon
Electron phonon couplings
First principles
Localised
Open-source softwares
Phonon assisted
Phonon physics
Wannier functions
Open source software
Domaines
Sciences de l'ingénieur [physics]| Origine | Fichiers éditeurs autorisés sur une archive ouverte |
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