dc.date.accessioned | 2024-04-04T15:23:38Z | |
dc.date.available | 2024-04-04T15:23:38Z | |
dc.date.created | 2024-01-31T12:13:45Z | |
dc.date.issued | 2024 | |
dc.identifier.citation | Laestadius, 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.uri | http://hdl.handle.net/10852/110349 | |
dc.description.abstract | The 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.language | EN | |
dc.rights | Attribution 4.0 International | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.title | Exchange-only virial relation from the adiabatic connection | |
dc.title.alternative | ENEngelskEnglishExchange-only virial relation from the adiabatic connection | |
dc.type | Journal article | |
dc.creator.author | Laestadius, Andre | |
dc.creator.author | Csirik, Mihaly Andras | |
dc.creator.author | Penz, Markus | |
dc.creator.author | Tancogne-Dejean, Nicolas | |
dc.creator.author | Ruggenthaler, Michael | |
dc.creator.author | Rubio, Angel | |
dc.creator.author | Helgaker, Trygve | |
cristin.unitcode | 185,15,12,0 | |
cristin.unitname | Kjemisk institutt | |
cristin.ispublished | false | |
cristin.fulltext | original | |
cristin.qualitycode | 1 | |
dc.identifier.cristin | 2239776 | |
dc.identifier.bibliographiccitation | info: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.jtitle | Journal of Chemical Physics | |
dc.identifier.volume | 160 | |
dc.identifier.issue | 8 | |
dc.identifier.doi | https://doi.org/10.1063/5.0184934 | |
dc.subject.nvi | VDP::Anvendt matematikk: 413 | |
dc.type.document | Tidsskriftartikkel | |
dc.type.peerreviewed | Peer reviewed | |
dc.source.issn | 0021-9606 | |
dc.type.version | PublishedVersion | |
cristin.articleid | 084115 | |
dc.relation.project | NFR/287950 | |
dc.relation.project | NFR/262695 | |
dc.relation.project | NFR/287906 | |
dc.relation.project | EU/101041487 | |
dc.relation.project | EU/694097 | |