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

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buir.contributor.authorKaraca, Kaan
buir.contributor.authorTemizer, İlker
buir.contributor.orcidTemizer, İlker|0000-0003-3043-7521
dc.citation.issueNumberPart A
dc.citation.volumeNumber403
dc.contributor.authorKaraca, Kaan
dc.contributor.authorTemizer, İlker
dc.date.accessioned2024-03-15T09:16:23Z
dc.date.available2024-03-15T09:16:23Z
dc.date.issued2023-01-01
dc.departmentDepartment of Mechanical Engineering
dc.description.abstractHellmann–Feynman forces are derived within the numerical framework of the finite element method for density functional theory in the Kohn–Sham formalism. The variational consistency of the force expressions in all-electron and pseudopotential settings are carefully examined, with a particular focus on the implications arising from different representations for interaction terms that are associated with electrostatics. Numerical investigations in nonperiodic systems which range from diatomic molecules to carbon allotropes demonstrate the systematic convergence that is offered by the finite element framework, not only for energy and force but also for geometric configuration and molecular statics parameters. A range of higher-order discretizations employing fixed meshes are invoked within these examples based on classical finite elements as well as on isogeometric analysis. Overall, this work contributes to recent advances which demonstrate the viability of the finite element method for carrying out ab initio molecular dynamics.
dc.identifier.doi10.1016/j.cma.2022.115674
dc.identifier.eissn1879-2138
dc.identifier.issn0045-7825
dc.identifier.urihttps://hdl.handle.net/11693/114788
dc.language.isoen
dc.publisherElsevier
dc.relation.isversionofhttps://dx.doi.org/10.1016/j.cma.2022.115674
dc.rightsCC BY 4.0 DEED (Attribution 4.0 International)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.source.titleComputer Methods in Applied Mechanics and Engineering
dc.subjectAb initio molecular dynamics
dc.subjectFinite element method
dc.subjectHellmann–Feynman force
dc.subjectIsogeometric analysis
dc.subjectKohn–Sham density functional theory
dc.titleVariationally consistent Hellmann–Feynman forces in the finite element formulation of Kohn–Sham density functional theory
dc.typeArticle

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