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Calculation of spin-density matrix by diagrammatic perturbation theory

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Czechoslovak Journal of Physics B Aims and scope

Abstract

A diagrammatic perturbation-theory method for direct calculation of spin-density matrix of open-shellN-electron systems described by the restricted Hartree-Fock one-particle functions is formulated. The formulae correct up to the second order of perturbation theory (second order in correlation effects) are presented. Their generalization to account for infinite summations of dominant correlation effects is simple, realized by making use of the so-called coupled cluster approach.

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Authors and Affiliations

  1. Department of Physical Chemistry, Faculty of Chemistry, Jánská 1, 812 37, Bratislava, Czechoslovakia

    S. Biskupič

  2. Department of Mathematics, Faculty of Chemistry, Jánská 1, 812 37, Bratislava, Czechoslovakia

    V. Kvasnička

Authors
  1. S. Biskupič
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  2. V. Kvasnička
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Biskupič, S., Kvasnička, V. Calculation of spin-density matrix by diagrammatic perturbation theory. Czech J Phys 35, 1138–1145 (1985). https://doi.org/10.1007/BF01596430

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  • DOI: https://doi.org/10.1007/BF01596430

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