Artykuł w czasopiśmie
Brak miniatury
Licencja
ClosedAccessDostęp zamknięty
 

An efficient implementation of time-dependent linear-response theory for strongly orthogonal geminal wave function models

Uproszczony widok
cris.lastimport.scopus2024-02-12T19:33:15Z
dc.abstract.enWe present an implementation of time-dependent linear-response equations for strongly orthogonal geminal wave function models: the time-dependent generalized valence bond (TD-GVB) perfect-pairing theory and the antisymmetrized product of strongly orthogonal geminals. The geminal wave functions are optimized using a restricted-step second-order algorithm suitable for handling many geminals, and the linear-response equations are solved in an efficient way using a direct iterative approach. The wave function optimization algorithm features an original scheme to create initial orbitals for the geminal functions in a black-box fashion. The implementation is employed to examine the accuracy of the geminal linear response for singlet excitation energies of small and medium-sized molecules. In systems dominated by dynamic correlation, geminal models constitute only a minor improvement with respect to time-dependent Hartree-Fock. Compared to the linear-response complete active space self-consistent field, TD-GVB either misses or gives large errors for states dominated by double excitations
dc.affiliationUniwersytet Warszawski
dc.contributor.authorJensen, Hans Jørgen Aa.
dc.contributor.authorPernal, Katarzyna
dc.contributor.authorHapka, Michał
dc.date.accessioned2024-01-24T16:41:57Z
dc.date.available2024-01-24T16:41:57Z
dc.date.issued2022
dc.description.financeNie dotyczy
dc.description.number17
dc.description.volume156
dc.identifier.doi10.1063/5.0082155
dc.identifier.issn0021-9606
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/100882
dc.identifier.weblinkhttps://aip.scitation.org/doi/pdf/10.1063/5.0082155
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Chemical Physics
dc.relation.pages174102
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleAn efficient implementation of time-dependent linear-response theory for strongly orthogonal geminal wave function models
dc.typeJournalArticle
dspace.entity.typePublication