EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials *** code combines density functional perturbation theory and maximally localized Wannier functions to ef...
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EPW is an open-source software for ab initio calculations of electron–phonon interactions and related materials *** 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 ***,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 *** each capability,we outline the methodology and implementation and provide example calculations.
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