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Journal of Mathematical Chemistry

, Volume 50, Issue 3, pp 492–509 | Cite as

Combining the G-particle-hole hypervirial equation and the hermitian operator method to study electronic excitations and de-excitations

  • Carmela Valdemoro
  • Diego R. Alcoba
  • Ofelia B. Oña
  • Luis M. Tel
  • Encarnación Pérez-Romero
Original Paper

Abstract

The first aim of this paper is to give an overview of the contracted equations theory (Valdemoro in Adv Chem Phys 134. Wiley, New York, 2007) leading to the description of the G-particle-hole Hypervirial equation (GHV) (Alcoba et al. in Int J Quantum Chem 109:3178, 2009; 111:937, 2011; J. Phys. Chem. A 115:2599, 2011; Valdemoro et al. in Int J Quantum Chem 109:2622, 2009; 111:245, 2011). Our second aim here is to show the suitability to combine the GHV method with the Hermitian Operator (HO) method of Bouten et al. (Nucl Phys A 202:127, 1973; 221:173, 1974) for obtaining various energy differences of a system spectrum when the G-particle-hole matrix and the energy of an almost mono-configurational state is known. Two simple applicative examples of the combined GHV-HO performance are reported. These examples constitute a preliminary test showing that, provided that a G-particle-hole matrix corresponding to a conveniently chosen mainly mono-configurational state is known, this combined method can yield an accurate energy value for a highly correlated state which would be hard to obtain directly with the GHV.

Keywords

Correlation matrix G-particle-hole matrix Electronic correlation effects Hypervirial of the G-particle-hole matrix Hermitian operator method 

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Copyright information

© Springer Science+Business Media, LLC 2011

Authors and Affiliations

  • Carmela Valdemoro
    • 1
  • Diego R. Alcoba
    • 2
    • 3
  • Ofelia B. Oña
    • 2
  • Luis M. Tel
    • 4
  • Encarnación Pérez-Romero
    • 4
  1. 1.Instituto de Matemáticas y Física FundamentalConsejo Superior de Investigaciones CientíficasMadridSpain
  2. 2.Departamento de Física, Facultad de Ciencias Exactas y NaturalesUniversidad de Buenos Aires, Ciudad UniversitariaBuenos AiresArgentina
  3. 3.Instituto de Física de Buenos AiresConsejo Nacional de Investigaciones Científicas y Técnicas, Ciudad UniversitariaBuenos AiresArgentina
  4. 4.Departamento de Química Física, Facultad de Ciencias QuímicasUniversidad de SalamancaSalamancaSpain

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