EPW-VASP interface for first-principles calculations of electron-phonon interactions
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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866918219264032768 |
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| author | Radevych, Danylo Thorn, Aidan Engel, Manuel Kolmogorov, Aleksey N. Tiwari, Sabyasachi Kresse, Georg Giustino, Feliciano Margine, Elena R. |
| author_facet | Radevych, Danylo Thorn, Aidan Engel, Manuel Kolmogorov, Aleksey N. Tiwari, Sabyasachi Kresse, Georg Giustino, Feliciano Margine, Elena R. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_21905 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | EPW-VASP interface for first-principles calculations of electron-phonon interactions Radevych, Danylo Thorn, Aidan Engel, Manuel Kolmogorov, Aleksey N. Tiwari, Sabyasachi Kresse, Georg Giustino, Feliciano Margine, Elena R. Materials Science 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. |
| title | EPW-VASP interface for first-principles calculations of electron-phonon interactions |
| topic | Materials Science |
| url | https://arxiv.org/abs/2511.21905 |