Some restrictions on the use of reduced density matrices in atomic calculations

L. J. Kijewski, Jerome Percus, I. H. Pratt, J. P. Tranchina

Research output: Contribution to journalArticle

Abstract

The method of reduced density matrices for obtaining the ground-state energy of an atomic system is developed, making full use of the symmetry relations for orbital and spin angular momentum. These, together with an extensive set of Hamiltonian-dependent identities, serve to decrease the number of parameters which must be varied in the density-matrix variational principle. With only a small number of parameters required, inequalities such as the Pauli restriction can then be enforced. Numerical calculations for C++ show the relative ineffectiveness of certain low-lying geminals (in the Γ(2) expansion) in reaching the Pauli restriction limit, and thus point the way to significant improvement.

Original languageEnglish (US)
Pages (from-to)310-315
Number of pages6
JournalPhysical Review A
Volume2
Issue number2
DOIs
StatePublished - 1970

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constrictions
variational principles
angular momentum
orbitals
expansion
ground state
symmetry
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Atomic and Molecular Physics, and Optics

Cite this

Some restrictions on the use of reduced density matrices in atomic calculations. / Kijewski, L. J.; Percus, Jerome; Pratt, I. H.; Tranchina, J. P.

In: Physical Review A, Vol. 2, No. 2, 1970, p. 310-315.

Research output: Contribution to journalArticle

Kijewski, LJ, Percus, J, Pratt, IH & Tranchina, JP 1970, 'Some restrictions on the use of reduced density matrices in atomic calculations', Physical Review A, vol. 2, no. 2, pp. 310-315. https://doi.org/10.1103/PhysRevA.2.310
Kijewski, L. J. ; Percus, Jerome ; Pratt, I. H. ; Tranchina, J. P. / Some restrictions on the use of reduced density matrices in atomic calculations. In: Physical Review A. 1970 ; Vol. 2, No. 2. pp. 310-315.
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