Extended first-principles molecular dynamics model for high temperature simulations in the \textsc{Abinit} code: application to warm dense aluminum

DOI10.1016/J.CPC.2021.108215zbMath1528.82002OpenAlexW3214502360MaRDI QIDQ6156978

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Publication date: 19 June 2023

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2021.108215

zbMATH Keywords

equations of statedensity functional theoryhigh temperaturewarm dense matterdense plasmaextended FPMD

Mathematics Subject Classification ID

Computational molecular dynamics in statistical mechanics (82M37) Mathematical modeling or simulation for problems pertaining to statistical mechanics (82-10)

Cites Work

• Unnamed Item
• Improved analytical representation of combinations of Fermi-Dirac integrals for finite-temperature density functional calculations
• Algorithm 745: computation of the complete and incomplete Fermi-Dirac integral
• Forces in Molecules
• A projector augmented wave (PAW) code for electronic structure calculations. I: Atompaw for generating atom-centered functions

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