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Electron-phonon physics from first principles using the EPW code
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DOI：10.1038/s41524-023-01107-3.png)
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Abstract
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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.
Keywords:
ANISOTROPIC ELIASHBERG THEORY
TEMPERATURE-DEPENDENCE
OPTICAL-PROPERTIES
QUASI-PARTICLE
TRANSITION-TEMPERATURE
SUPERCONDUCTING-STATE
TRANSPORT-EQUATION
LINEAR-RESPONSE
GREENS-FUNCTION
DRIFT VELOCITY
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