Kramers Pairs in configuration interaction

John Scales Avery, James Emil Avery

Research output: Contribution to journalJournal articleResearchpeer-review

10 Citations (Scopus)

Abstract

The theory of symmetry-preserving Kramers pair creation operators is
reviewed and formulas for applying these operators to configuration
interaction calculations are derived. A new and more general type
of symmetry-preserving pair creation operator is proposed and shown
to commute with the total spin operator and with all of the
symmetry operations which leave the core Hamiltonian of a many-electron
system invariant. The theory is extended to cases where orthonormality
of orbitals of different configurations cannot be assumed.
Original languageEnglish
Book seriesAdvances in Quantum Chemistry
Volume43
Pages (from-to)185–206
Number of pages22
ISSN0065-3276
DOIs
Publication statusPublished - 2003

Keywords

  • Faculty of Science
  • atomic spectra
  • kramer's pairs
  • symmetry adapted
  • Sturmian bases
  • generalized Sturmian method
  • Russel Saunders states
  • creation operators
  • annihilation operators

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