Relativistic coupled cluster method based on Dirac-Coulomb-Breit wavefunctions. Ground state energies of atoms with two to five electrons

Ephraim Eliav (Ilyabaev)*, Uzi Kaldor, Yasuyuki Ishikawa

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

A relativistic Fock-space coupled cluster theory based on the Dirac-Coulomb-Breit wavefunctions has been developed and implemented, employing analytic basis sets of Gaussian-type functions. Relativistic all-order calculations including single and double excitations were performed for the ground states of the He and Be atoms and for the Ne (Z = 10), Ar (Z = 18) and Sn (Z = 50) ions with 2-5 electrons. Comparison is made with the Dirac-Coulomb and non-relativistic formulation and with available experimental results. The non-additivity of relativistic and correlation effects is discussed.

Original languageEnglish
Pages (from-to)82-87
Number of pages6
JournalChemical Physics Letters
Volume222
Issue number1-2
DOIs
StatePublished - 6 May 1994

Funding

FundersFunder number
Israeli Academyo f Scienceas
National Science FoundationPHY-9008627
Israel Science Foundation

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