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

DOI10.1016/J.CPC.2021.108215zbMATH Open1528.82002OpenAlexW3214502360MaRDI QIDQ6156978FDOQ6156978

Authors:

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

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• scientific article; zbMATH DE number 2152894

zbMATH Keywords

density functional theoryequations of statehigh 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

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

Cited In (1)

• \texttt{AMMCR}: ab initio model for mobility and conductivity calculation by using Rode algorithm

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