Lower-bound method for atomic calculations

L. J. Kijewski, J. K. Percus

Research output: Contribution to journalArticlepeer-review


In the reduced-density-matrix variational method, a trial density matrix Γt(2) is varied subject to physical realizability conditions in order to calculate the ground-state energy E0=12N min TrH(2)Γt(2). Here we expand Γt(2) in a finite basis of Hartree-Fock geminals and apply a number of equalities to reduce the parameter space of Γt(2). The method is completely general, but application is made only to the C++ ion, where a six-geminal expansion coupled with positivity of Γt(2) recovers the Hartree-Fock result.

Original languageEnglish (US)
Pages (from-to)1659-1664
Number of pages6
JournalPhysical Review A
Issue number5
StatePublished - 1970

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics


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