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Dostęp zamkniętyLong-range-corrected multiconfiguration density functional with the on-top pair density
| cris.lastimport.scopus | 2024-02-12T20:34:11Z |
| dc.abstract.en | We propose a multiconfiguration density functional combining a short-range density functional approximation with a novel long-range correction for dynamic correlation effects. The correction is derived from the adiabatic connection formalism so that the resulting functional requires access only to one- and two-electron reduced density matrices of the system. In practice, the functional is formulated for wavefunctions of the complete active space (CAS) type and the short-range density functional part is made dependent on the on-top pair density via auxiliary spin densities. The latter allows for reducing the self-interaction and the static correlation errors without breaking the spin symmetry. We study the properties and the performance of the non-self-consistent variant of the method, termed lrAC0-postCAS. Numerical demonstration on a set of dissociation energy curves and excitation energies shows that lrAC0-postCAS provides accuracy comparable with more computationally expensive ab initio rivals. |
| dc.affiliation | Uniwersytet Warszawski |
| dc.contributor.author | Hapka, Michał |
| dc.contributor.author | Pernal, Katarzyna |
| dc.contributor.author | Pastorczak, Ewa |
| dc.contributor.author | Krzemińska-Kowalska, Agnieszka |
| dc.date.accessioned | 2024-01-25T05:16:10Z |
| dc.date.available | 2024-01-25T05:16:10Z |
| dc.date.issued | 2020 |
| dc.description.finance | Publikacja bezkosztowa |
| dc.description.number | 9 |
| dc.description.volume | 152 |
| dc.identifier.doi | 10.1063/1.5138980 |
| dc.identifier.issn | 0021-9606 |
| dc.identifier.uri | https://repozytorium.uw.edu.pl//handle/item/111479 |
| dc.language | eng |
| dc.pbn.affiliation | chemical sciences |
| dc.relation.ispartof | Journal of Chemical Physics |
| dc.relation.pages | 94102 |
| dc.rights | ClosedAccess |
| dc.sciencecloud | nosend |
| dc.title | Long-range-corrected multiconfiguration density functional with the on-top pair density |
| dc.type | JournalArticle |
| dspace.entity.type | Publication |