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dc.contributor.authorLaestadius, Andre
dc.contributor.authorCsirik, Mihaly Andras
dc.contributor.authorPenz, Markus
dc.contributor.authorTancogne-Dejean, Nicolas
dc.contributor.authorRuggenthaler, Michael
dc.contributor.authorRubio, Angel
dc.contributor.authorHelgaker, Trygve
dc.date.accessioned2024-03-04T06:59:09Z
dc.date.available2024-03-04T06:59:09Z
dc.date.created2024-01-31T12:13:45Z
dc.date.issued2024
dc.identifier.issn0021-9606
dc.identifier.urihttps://hdl.handle.net/11250/3120754
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 vλ xc, 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.en_US
dc.language.isoengen_US
dc.rightsNavngivelse 4.0 Internasjonal*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/deed.no*
dc.subjectTeoretisk kjemien_US
dc.subjectTheoretical chemistryen_US
dc.subjectKvantekjemien_US
dc.subjectQuantum chemistryen_US
dc.subjectTetthetsfunksjonal teorien_US
dc.subjectDensity functional theoryen_US
dc.titleExchange-only virial relation from the adiabatic connectionen_US
dc.typePeer revieweden_US
dc.typeJournal articleen_US
dc.description.versionpublishedVersionen_US
cristin.ispublishedfalse
cristin.fulltextoriginal
cristin.qualitycode1
dc.identifier.cristin2239776
dc.source.journalJournal of Chemical Physicsen_US
dc.relation.projectNorges forskningsråd: 287950en_US
dc.relation.projectNorges forskningsråd: 262695en_US
dc.relation.projectNorges forskningsråd: 287906en_US
dc.relation.projectEU/101041487en_US
dc.relation.projectEU/694097en_US
dc.subject.nsiVDP::Anvendt matematikk: 413en_US
dc.subject.nsiVDP::Applied mathematics: 413en_US


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Navngivelse 4.0 Internasjonal
Except where otherwise noted, this item's license is described as Navngivelse 4.0 Internasjonal