EPW-VASP interface for first-principles calculations of electron-phonon interactions
Abstract
We present an interface between the Vienna Ab initio Simulation Package (VASP) and the EPW software for calculating materials properties governed by electron-phonon (e-ph) interactions. Computation of the e-ph matrix elements with the finite-difference supercell approach in VASP and their fine-grid interpolation in EPW enable accurate modeling of temperature-dependent materials properties and phonon-assisted quantum processes with VASP's extensive library of exchange-correlation functionals and pseudopotentials. We demonstrate the functionality of the EPW-VASP interface by examining the superconducting gap and critical temperature in MgB2 using the anisotropic Migdal-Eliashberg equations, and the carrier mobility in cubic BN using the ab initio Boltzmann transport equation.
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