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arXiv · 2511.21905

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

Danylo Radevych·Aidan Thorn·Manuel Engel·Aleksey N. Kolmogorov·Sabyasachi Tiwari·Georg Kresse·Feliciano Giustino·Elena R. Margine
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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.

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Danylo Radevych, Aidan Thorn, Manuel Engel, Aleksey N. Kolmogorov, Sabyasachi Tiwari, Georg Kresse, Feliciano Giustino, Elena R. Margine. 2025-11-26. EPW-VASP interface for first-principles calculations of electron-phonon interactions. https://arxiv.org/abs/2511.21905

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