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

L. J. Kijewski, J. K. 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

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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    Kijewski, L. J., Percus, J. K., Pratt, I. H., & Tranchina, J. P. (1970). Some restrictions on the use of reduced density matrices in atomic calculations. Physical Review A, 2(2), 310-315. https://doi.org/10.1103/PhysRevA.2.310