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 MgB2 using the anisotropic Migdal-Eliashberg equations, and the carrier mobility in cubic BN using the \textit{ab initio} Boltzmann transport equation.
Cite
@article{arxiv.2511.21905,
title = {EPW-VASP interface for first-principles calculations of electron-phonon interactions},
author = {Danylo Radevych and Aidan Thorn and Manuel Engel and Aleksey N. Kolmogorov and Sabyasachi Tiwari and Georg Kresse and Feliciano Giustino and Elena R. Margine},
journal= {arXiv preprint arXiv:2511.21905},
year = {2025}
}