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Calculation of correlation energy by many-body diagrammatic perturbation theory

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Abstract

The many-body diagrammatic perturbation theory is used for calculation of the correlation energy of closed-shell molecular systems. We apply Brueckner's concept of the two-particle renormalized interaction defined by a non-linear diagrammatic expression containing all possible (diagonal and/or non-diagonal) particle-particle, hole-hole and particle-hole intermediate elementary processes. Then, a “second-order” simple diagrammatic expression for the correlation energy can be formed, where the correlation energy is approximated by all the diagrams with biexcited intermediate states. An illustrative numerical application for the LiH molecule is presented.

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Authors and Affiliations

  1. Department of Mathematics, Faculty of Chemistry, Slovak Technical University, 880 37, Bratislava, Czechoslovakia

    Vladimír Kvasnička

  2. Institute of Chemical Physics, Faculty of Chemistry, Slovak Technical University, 880 37, Bratislava, Czechoslovakia

    Viliam Laurinc

Authors
  1. Vladimír Kvasnička
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  2. Viliam Laurinc
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This article is dedicated to the memory of our friends and colleagues Dr. Jarka Surá and Dr. Marta Černayová, who tragically died in July 1976.

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Kvasnička, V., Laurinc, V. Calculation of correlation energy by many-body diagrammatic perturbation theory. Theoret. Chim. Acta 45, 197–203 (1977). https://doi.org/10.1007/BF02401400

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  • DOI: https://doi.org/10.1007/BF02401400

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