dc.contributor.author | Tancogne-Dejean, Nicolas | |
dc.contributor.author | Penz, Markus | |
dc.contributor.author | Laestadius, Andre | |
dc.contributor.author | Csirik, Mihaly Andras | |
dc.contributor.author | Ruggenthaler, Michael | |
dc.contributor.author | Rubio, Angel | |
dc.date.accessioned | 2024-01-11T09:56:47Z | |
dc.date.available | 2024-01-11T09:56:47Z | |
dc.date.created | 2023-12-29T13:55:18Z | |
dc.date.issued | 2024 | |
dc.identifier.citation | Journal of Chemical Physics. 2024, 160 024103-?. | en_US |
dc.identifier.issn | 0021-9606 | |
dc.identifier.uri | https://hdl.handle.net/11250/3111035 | |
dc.description.abstract | We propose exchanging the energy functionals in ground-state density-functional theory with physically equivalent exact force expressions as a new promising route toward approximations to the exchange–correlation potential and energy. In analogy to the usual energy-based procedure, we split the force difference between the interacting and auxiliary Kohn–Sham system into a Hartree, an exchange, and a correlation force. The corresponding scalar potential is obtained by solving a Poisson equation, while an additional transverse part of the force yields a vector potential. These vector potentials obey an exact constraint between the exchange and correlation contribution and can further be related to the atomic shell structure. Numerically, the force-based local-exchange potential and the corresponding exchange energy compare well with the numerically more involved optimized effective potential method. Overall, the force-based method has several benefits when compared to the usual energy-based approach and opens a route toward numerically inexpensive nonlocal and (in the time-dependent case) nonadiabatic approximations. | 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 | Tetthetsfunksjonal teori | en_US |
dc.subject | Density functional theory | en_US |
dc.title | Exchange energies with forces in density-functional theory | en_US |
dc.type | Peer reviewed | en_US |
dc.type | Journal article | en_US |
dc.description.version | acceptedVersion | en_US |
cristin.ispublished | true | |
cristin.fulltext | postprint | |
cristin.qualitycode | 1 | |
dc.identifier.doi | 10.1063/5.0177346 | |
dc.identifier.cristin | 2218067 | |
dc.source.journal | Journal of Chemical Physics | en_US |
dc.source.volume | 160 | en_US |
dc.source.pagenumber | 024103-? | en_US |
dc.relation.project | Norges forskningsråd: 262695 | en_US |
dc.relation.project | Norges forskningsråd: 287906 | en_US |
dc.relation.project | EU – Horisont Europa (EC/HEU): 101041487 | en_US |
dc.subject.nsi | VDP::Teoretisk kjemi, kvantekjemi: 444 | en_US |
dc.subject.nsi | VDP::Theoretical chemistry, quantum chemistry: 444 | en_US |