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Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection

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dc.abstract.enThe quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as one of the methods of choice for calculations of strongly correlated molecular systems. Despite its great ability to capture strong electronic correlation in large active spaces, it is not suitable for computations of dynamical electron correlation. In this work, we present a new approach to the electronic structure problem of strongly correlated molecules, in which DMRG is responsible for a proper description of the strong correlation, whereas dynamical correlation is computed via the recently developed adiabatic connection (AC) technique which requires only up to two-body active space reduced density matrices. We report the encouraging results of this approach on typical candidates for DMRG computations, namely, n-acenes (n = 2 → 7), Fe(II)−porphyrin, and the Fe3S4 cluster.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorHapka, Michał
dc.contributor.authorVeis, Libor
dc.contributor.authorPernal, Katarzyna
dc.contributor.authorBeran, Pavel
dc.contributor.authorMatoušek, Mikuláš
dc.date.accessioned2024-01-24T21:28:13Z
dc.date.available2024-01-24T21:28:13Z
dc.date.issued2021
dc.description.financePublikacja bezkosztowa
dc.identifier.doi10.1021/ACS.JCTC.1C00896
dc.identifier.issn1549-9618
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/104537
dc.identifier.weblinkhttps://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00896
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Chemical Theory and Computation
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleDensity Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection
dc.typeJournalArticle
dspace.entity.typePublication