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Guidelines on the Contracted Schrödinger Equation Methodology

  • Carmela Valdemoro
  • Diego Ricardo Alcoba
  • Luis Maria Tel
  • Encarnación Pérez-Romero
Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 18)

Abstract

In this article the aim is to provide a guide to the Contracted Schrödinger Equation (CSE) methodology for those readers who are not yet familiar with it. Therefore, the accent is put on giving a clear outlook of the two methods which are now being sucessfully applied: The iterative solution of the second-order CSE and the variational and also iterative solution of the second-order hypervirial equation which can be identified with the continuity equation, or contracted Liouville equation, and with the Antihermitian form of the 2-CSE (2-ACSE). This is not, therefore, a proper revision of the subject but an introduction to an accurate and competitive ab-initio methodology for the study of atoms, molecules and clusters. The results obtained when applying both these methods to the study of the BeH2 and Li2 molecules are also given here.

Keywords

Contracted Schrödinger equation anti-Hermitian Contracted schrödinger equation reduced density matrix Correlation matrix electronic correlation effects N- and S-representability 

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Copyright information

© Springer Science + Business Media B.V 2008

Authors and Affiliations

  • Carmela Valdemoro
    • 1
  • Diego Ricardo Alcoba
    • 2
  • Luis Maria Tel
    • 3
  • Encarnación Pérez-Romero
    • 3
  1. 1.Institute de Física FundamentalConsejo Superior de Investigaciones CientíficasMadridSpain
  2. 2.Departamento de Física, Facultad de Ciencias Exactas y NaturalesUniversidad de Buenos AiresBuenos AiresArgentina
  3. 3.Departamento de Química FísicaUniversidad de SalamancaSalamancaSpain

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