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dc.date.accessioned2024-04-04T15:23:38Z
dc.date.available2024-04-04T15:23:38Z
dc.date.created2024-01-31T12:13:45Z
dc.date.issued2024
dc.identifier.citationLaestadius, Andre Csirik, Mihaly Andras Penz, Markus Tancogne-Dejean, Nicolas Ruggenthaler, Michael Rubio, Angel Helgaker, Trygve . Exchange-only virial relation from the adiabatic connection. Journal of Chemical Physics. 2024
dc.identifier.urihttp://hdl.handle.net/10852/110349
dc.description.abstractThe exchange-only virial relation due to Levy and Perdew is revisited. Invoking the adiabatic connection, we introduce the exchange energy in terms of the right-derivative of the universal density functional w.r.t. the coupling strength λ at λ = 0. This agrees with the Levy–Perdew definition of the exchange energy as a high-density limit of the full exchange–correlation energy. By relying on v-representability for a fixed density at varying coupling strength, we prove an exchange-only virial relation without an explicit local-exchange potential. Instead, the relation is in terms of a limit (λ ↘ 0) involving the exchange–correlation potential vλxc,, which exists by assumption of v-representability. On the other hand, a local-exchange potential vx is not warranted to exist as such a limit.
dc.languageEN
dc.rightsAttribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.titleExchange-only virial relation from the adiabatic connection
dc.title.alternativeENEngelskEnglishExchange-only virial relation from the adiabatic connection
dc.typeJournal article
dc.creator.authorLaestadius, Andre
dc.creator.authorCsirik, Mihaly Andras
dc.creator.authorPenz, Markus
dc.creator.authorTancogne-Dejean, Nicolas
dc.creator.authorRuggenthaler, Michael
dc.creator.authorRubio, Angel
dc.creator.authorHelgaker, Trygve
cristin.unitcode185,15,12,0
cristin.unitnameKjemisk institutt
cristin.ispublishedfalse
cristin.fulltextoriginal
cristin.qualitycode1
dc.identifier.cristin2239776
dc.identifier.bibliographiccitationinfo:ofi/fmt:kev:mtx:ctx&ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal of Chemical Physics&rft.volume=&rft.spage=&rft.date=2024
dc.identifier.jtitleJournal of Chemical Physics
dc.identifier.volume160
dc.identifier.issue8
dc.identifier.doihttps://doi.org/10.1063/5.0184934
dc.subject.nviVDP::Anvendt matematikk: 413
dc.type.documentTidsskriftartikkel
dc.type.peerreviewedPeer reviewed
dc.source.issn0021-9606
dc.type.versionPublishedVersion
cristin.articleid084115
dc.relation.projectNFR/287950
dc.relation.projectNFR/262695
dc.relation.projectNFR/287906
dc.relation.projectEU/101041487
dc.relation.projectEU/694097


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