EPW-VASP interface for first-principles calculations of electron-phonon interactions

TL;DR

This paper introduces an interface connecting VASP and EPW software to enable precise first-principles calculations of electron-phonon interactions, facilitating advanced materials property modeling.

Contribution

The novel interface allows seamless integration of VASP's capabilities with EPW for accurate electron-phonon interaction calculations in materials.

Findings

Successfully modeled superconducting properties of MgB₂.

Accurately computed carrier mobility in cubic BN.

Demonstrated improved temperature-dependent property predictions.

Abstract

We present an interface between the Vienna \textit{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 MgB$_2$ using the anisotropic Migdal-Eliashberg equations, and the carrier mobility in cubic BN using the \textit{ab initio} Boltzmann transport equation.