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Machine Learning Local Potentials for Accelerated Electron-Phonon Interactions Calculations within the Projector Augmented-Wave Framework

Xia, Yi
arXiv (All) · Papers
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materials-science
Electron-phonon interactions govern carrier dynamics, transport, and many optical and quantum phenomena in solids, but finite-displacement calculations within the projector augmented-wave (PAW) framework require up to 6N self-consistent supercell calculations for an N-atom system, making them costly
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