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

2025/11/26 by Radevych, Danylo, Thorn, Aidan, Engel, Manuel +5
Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Physics of Superconductivity and Magnetism #Superconductivity in MgB2 and Alloys

paper · doi:10.48550/arxiv.2511.21905

openalex publication_date 2025/11/26 · openalex created_date 2025/12/03 · openalex updated_date 2026/07/28

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.

Citations

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Related

• Electron-phonon physics from first principles using the EPW code
• Electron-phonon interactions from first principles
• Ab‐initiosimulations of materials using VASP: Density‐functional theory and beyond
• Accurate Electron-phonon Interactions from Advanced Density Functional Theory
• Electron-Phonon Coupling in Many-Body Perturbation Theory: Developments within the Quasiparticle Self-Consistent GW approximation and LMTO Formalism