dc.contributor.author | Laestadius, Andre | |
dc.contributor.author | Csirik, Mihaly Andras | |
dc.contributor.author | Penz, Markus | |
dc.contributor.author | Tancogne-Dejean, Nicolas | |
dc.contributor.author | Ruggenthaler, Michael | |
dc.contributor.author | Rubio, Angel | |
dc.contributor.author | Helgaker, Trygve | |
dc.date.accessioned | 2024-03-04T06:59:09Z | |
dc.date.available | 2024-03-04T06:59:09Z | |
dc.date.created | 2024-01-31T12:13:45Z | |
dc.date.issued | 2024 | |
dc.identifier.issn | 0021-9606 | |
dc.identifier.uri | https://hdl.handle.net/11250/3120754 | |
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 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.iso | eng | en_US |
dc.rights | Navngivelse 4.0 Internasjonal | * |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/deed.no | * |
dc.subject | Teoretisk kjemi | en_US |
dc.subject | Theoretical chemistry | en_US |
dc.subject | Kvantekjemi | en_US |
dc.subject | Quantum chemistry | en_US |
dc.subject | Tetthetsfunksjonal teori | en_US |
dc.subject | Density functional theory | en_US |
dc.title | Exchange-only virial relation from the adiabatic connection | en_US |
dc.type | Peer reviewed | en_US |
dc.type | Journal article | en_US |
dc.description.version | publishedVersion | en_US |
cristin.ispublished | false | |
cristin.fulltext | original | |
cristin.qualitycode | 1 | |
dc.identifier.cristin | 2239776 | |
dc.source.journal | Journal of Chemical Physics | en_US |
dc.relation.project | Norges forskningsråd: 287950 | en_US |
dc.relation.project | Norges forskningsråd: 262695 | en_US |
dc.relation.project | Norges forskningsråd: 287906 | en_US |
dc.relation.project | EU/101041487 | en_US |
dc.relation.project | EU/694097 | en_US |
dc.subject.nsi | VDP::Anvendt matematikk: 413 | en_US |
dc.subject.nsi | VDP::Applied mathematics: 413 | en_US |