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Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet–Triplet Gaps of Biradicals

cris.lastimport.scopus2024-02-12T19:45:14Z
dc.abstract.enStrong electron correlation can be captured with multireference wave function methods, but an accurate description of the electronic structure requires accounting for the dynamic correlation, which they miss. In this work, a new approach for the correlation energy based on the adiabatic connection (AC) is proposed. The ACn method accounts for terms up to order n in the coupling constant, and it is size-consistent and free from instabilities. It employs the multireference random phase approximation and the Cholesky decomposition technique, leading to a computational cost growing with the fifth power of the system size. Because of the dependence on only one- and two-electron reduced density matrices, ACn is more efficient than existing ab initio multireference dynamic correlation methods. ACn affords excellent results for singlet–triplet gaps of challenging organic biradicals. The development presented in this work opens new perspectives for accurate calculations of systems with dozens of strongly correlated electrons.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorPernal, Katarzyna
dc.contributor.authorVeis, Libor
dc.contributor.authorSokół, Adam
dc.contributor.authorModrzejewski, Marcin
dc.contributor.authorHapka, Michał
dc.contributor.authorBeran, Pavel
dc.contributor.authorDrwal, Daria
dc.date.accessioned2024-01-24T22:31:22Z
dc.date.available2024-01-24T22:31:22Z
dc.date.copyright2022-05-17
dc.date.issued2022
dc.description.accesstimeAT_PUBLICATION
dc.description.financePublikacja bezkosztowa
dc.description.number20
dc.description.versionFINAL_PUBLISHED
dc.description.volume13
dc.identifier.doi10.1021/ACS.JPCLETT.2C00993
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/105853
dc.identifier.weblinkhttps://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.2c00993
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Physical Chemistry Letters
dc.relation.pages4570-4578
dc.rightsCC-BY-NC-ND
dc.sciencecloudnosend
dc.titleEfficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet–Triplet Gaps of Biradicals
dc.typeJournalArticle
dspace.entity.typePublication