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

DOI10.1016/j.cpc.2020.107301WikidataQ125622475 ScholiaQ125622475MaRDI QIDQ6040770

François Bottin, Jordan Bieder, Johann Bouchet

Publication date: 22 May 2023

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

zbMATH Keywords

thermodynamics; anharmonicity; molecular dynamics; phonons; ab initio

Mathematics Subject Classification ID

74-XX: Mechanics of deformable solids

82-XX: Statistical mechanics, structure of matter