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Correlation energies for many-electron atoms with explicitly correlated Slater functions

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dc.abstract.enIn this work we propose a composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the energy (pair energies) are calculated by using explicitly correlated factorizable coupled cluster theory. Instead of the usual Gaussian-type geminals for the expansion of the pair functions, we employ a two-electron Hylleraas basis set and discuss the advantages of the latter approach, e.g., a small number of nonlinear parameters that need to be optimized. The remaining contributions to the energy are calculated within the algebraic approximation by using large one-electron basis sets composed of Slater-type orbitals. The method is tested for the beryllium atom where an accuracy better than 1cm−1 is obtained. We discuss in detail possible sources of the error and estimate the uncertainty in each energy component. Finally, we consider possible strategies to improve the accuracy of the method by 1–2 orders of magnitude and apply it to larger atoms.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorLesiuk, Michał
dc.contributor.authorPrzybytek, Michał
dc.date.accessioned2024-01-24T20:53:12Z
dc.date.available2024-01-24T20:53:12Z
dc.date.issued2018
dc.description.financeNie dotyczy
dc.description.number6
dc.description.volume98
dc.identifier.doi10.1103/PHYSREVA.98.062507
dc.identifier.issn2469-9926
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/103789
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofPhysical Review A
dc.relation.pagesART.NO. 062507
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleCorrelation energies for many-electron atoms with explicitly correlated Slater functions
dc.typeJournalArticle
dspace.entity.typePublication