Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory (Q2679442): Difference between revisions

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Latest revision as of 17:21, 19 December 2024

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Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory
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    Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory (English)
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    20 January 2023
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    \textit{ab initio} molecular dynamics
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    Kohn-Sham density functional theory
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    Hellmann-Feynman force
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    finite element method
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    isogeometric analysis
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