140 citations · 312 across the 12 of their papers we have counts for
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EPW-VASP interface for first-principles calculations of electron-phonon interactions
Danylo Radevych, Aidan Thorn, Manuel Engel +5
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)…
Ab initio calculations of the thermoelectric figure of merit, within the relaxation time approximation
Laurent Chaput, Henrique Miranda, Atsushi Togo +4
In this paper, we propose a computational framework, based on the VASP and phono3py computer codes, to obtain the thermoelectric figure of merit from the electron-phonon and phonon…
Evaluating First-Principles Electron-Phonon Couplings: Consistency Across Methods and Implementations
Konrad Merkel, Maximilian F. X. Dorfner, Manuel Engel +2
Electron-phonon coupling (EPC) is fundamental for understanding the behavior of molecules and crystals, influencing phenomena such as charge transport, energy transfer, phase trans…
Magnetism-Enhanced Strong Electron-Phonon Coupling in Infinite-Layer Nickelate
Ruiqi Zhang, Yanyong Wang, Manuel Engel +12
Intriguing analogies between the nickelates and the cuprates provide a promising avenue for unraveling the microscopic mechanisms underlying high- superconductivity. While ele…
Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids
Evgeny Moerman, Henrique Miranda, Alejandro Gallo +7
While the periodic equation-of-motion coupled-cluster (EOM-CC) method promises systematic improvement of electronic band gap calculations in solids, its practical application at th…