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

DOI10.1016/J.CPC.2021.108215MaRDI QIDQ6156978zbMATH OpenOpenAlexFDO

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

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)

Recommendations

• Ab initio molecular simulations with numeric atom-centered orbitals
• Finite-temperature orbital-free DFT molecular dynamics: coupling profess and quantum espresso
• Chapter 6: Properties of hot and dense matter by orbital-free molecular dynamics
• Chapter 4: An orbital free ab initio method: applications to liquid metals and clusters
• scientific article; zbMATH DE number 2152894

Cites work

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

Cited in

(1)

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

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