Diagram technique for nonorthogonal electron group functions. II. Reduced density matrices and total energy

L. N. Kantorovich, B. P. Zapol

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)

Abstract

In part I, both the arrow diagram (AD) and expanded AD decompositions of the antisymmetrization operator A for an N-electron system with wave function represented by the product of mutually nonorthogonal group functions have been considered. Based on them, new diagrams for decompositions of normalization and overlap integrals, reduced density matrices, as well as for total electronic energy of the system are proposed and discussed in detail in the present part. The rules for evaluation of the contribution of each diagram in the form of an analytical expression are obtained. Both the strong and p-orthogonality approximations are discussed.

Original languageEnglish
Pages (from-to)8427-8438
Number of pages12
JournalThe Journal of Chemical Physics
Volume96
Issue number11
DOIs
Publication statusPublished - 1992
Externally publishedYes

Field of Science

  • 1.4 Chemical sciences
  • 1.3 Physical sciences

Publication Type

  • 1.1. Scientific article indexed in Web of Science and/or Scopus database

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