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Second-order, two-electron Dyson propagator theory: Comparisons for vertical double ionization potentials


Metadata FieldValueLanguage
dc.contributorJ.V. Ortiz, jvo0001@auburn.eduen_US
dc.creatorIda, T.
dc.creatorOrtiz, J.V.
dc.date.accessioned2021-01-26T18:17:52Z
dc.date.available2021-01-26T18:17:52Z
dc.date.created2008
dc.identifier10.1063/1.2973533en_US
dc.identifier.urihttps://aip.scitation.org/doi/pdf/10.1063/1.2973533en_US
dc.identifier.urihttps://aurora.auburn.edu/handle/11200/49954
dc.identifier.urihttp://dx.doi.org/10.35099/aurora-28
dc.description.abstractThe second-order, two-electron Dyson propagator is derived using superoperator theory with a spin-adapted formulation. To include certain ladder diagrams to all orders, the shifted-denominator SD2 approximation is made. Formal and computational comparisons with other approximations illustrate the advantages of the SD2 procedure. Vertical double ionization potentials DIPs for a set of closed-shell molecules are evaluated with the second-order propagator and the SD2 method. The results of the SD2 approximation are in good agreement with experiment. To systematically examine the quality of the results, we compared SD2 and equation-of-motion, coupled-cluster predictions. The average absolute discrepancy is 0.26 eV for 36 doubly ionized states.en_US
dc.formatPDFen_US
dc.publisherAIP Publishingen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.ispartofseries0021-9606en_US
dc.rights© 2008. This is the version of record published by AIP Publishing and is made available under the CC-BY-NC-ND 4.0 license. Item should be cited as:J. Chem. Phys. 129, 084105 (2008); https://doi.org/10.1063/1.2973533 Submitted: 23 June 2008 . Accepted: 29 July 2008 . Published Online: 28 August 2008 T. Ida, and J. V. Ortizen_US
dc.titleSecond-order, two-electron Dyson propagator theory: Comparisons for vertical double ionization potentialsen_US
dc.typeTexten_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume129en_US
dc.citation.spage084105-1en_US
dc.citation.epage084105-11en_US
dc.description.statusPublisheden_US
dc.description.peerreviewYesen_US

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