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Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions

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cris.lastimport.scopus2024-02-12T20:45:02Z
dc.abstract.enAccurate and efficient prediction of dispersion interactions in excited-state complexes poses a challenge due to the complex nature of electron correlation effects that need to be simultaneously considered. We propose an algorithm for computing the dispersion energy in nondegenerate ground- or excited-state complexes with arbitrary spin. The algorithm scales with the fifth power of the system size due to employing Cholesky decomposition of Coulomb integrals and a recently developed recursive formula for density response functions of the monomers. As a numerical illustration, we apply the new algorithm in the framework of multiconfigurational symmetry adapted perturbation theory, SAPT(MC), to study interactions in dimers with localized excitons. The SAPT(MC) analysis reveals that the dispersion energy may be the main force stabilizing excited-state dimers
dc.affiliationUniwersytet Warszawski
dc.contributor.authorPernal, Katarzyna
dc.contributor.authorPrzybytek, Michał
dc.contributor.authorModrzejewski, Marcin
dc.contributor.authorKrzemińska-Kowalska, Agnieszka
dc.contributor.authorHapka, Michał
dc.date.accessioned2024-01-24T22:31:27Z
dc.date.available2024-01-24T22:31:27Z
dc.date.copyright2023-07-26
dc.date.issued2023
dc.description.accesstimeAT_PUBLICATION
dc.description.financeNie dotyczy
dc.description.number30
dc.description.versionFINAL_PUBLISHED
dc.description.volume14
dc.identifier.doi10.1021/ACS.JPCLETT.3C01568
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/105859
dc.identifier.weblinkhttps://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.3c01568
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Physical Chemistry Letters
dc.relation.pages6895-6903
dc.rightsCC-BY
dc.sciencecloudnosend
dc.titleEfficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions
dc.typeJournalArticle
dspace.entity.typePublication