Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory

DOI10.1016/j.cma.2022.115674OpenAlexW4307123702MaRDI QIDQ2679442

Yanyan Li

Publication date: 20 January 2023

Published in: Computer Methods in Applied Mechanics and Engineering (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cma.2022.115674

zbMATH Keywords

finite element methodisogeometric analysisKohn-Sham density functional theoryHellmann-Feynman force\textit{ab initio} molecular dynamics

Mathematics Subject Classification ID

Quantum theory (81-XX) Statistical mechanics, structure of matter (82-XX)

Uses Software

• SIESTA
• ABINIT
• Quantum Espresso
• SPARC
• DFT-FE
• Dalton

Cites Work

• Unnamed Item
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