\textsc{a-TDEP}: temperature dependent effective potential for \textsc{Abinit} -- lattice dynamic properties including anharmonicity

DOI10.1016/j.cpc.2020.107301OpenAlexW3014302451WikidataQ125622475 ScholiaQ125622475MaRDI QIDQ6040770

François Bottin, Johann Bouchet, Jordan Bieder

Publication date: 22 May 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2020.107301

zbMATH Keywords

thermodynamicsanharmonicitymolecular dynamicsphononsab initio

Mathematics Subject Classification ID

Mechanics of deformable solids (74-XX) Statistical mechanics, structure of matter (82-XX)

Cites Work

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• A projector augmented wave (PAW) code for electronic structure calculations. I: Atompaw for generating atom-centered functions

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