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Calculation of spin-density matrix by diagrammatic perturbation theory

Research paper by S. Biskupič, V. Kvasnička

Indexed on: 01 Oct '85Published on: 01 Oct '85Published in: Czechoslovak Journal of Physics



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.