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A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach

  • Luis LainEmail author
  • Alicia Torre
  • Diego R. Alcoba
  • Ofelia B. Oña
  • Gustavo E. Massaccesi
Chapter
Part of the Highlights in Theoretical Chemistry book series (HITC, volume 12)

Abstract

This work reports the formulation of Shannon entropy indices in terms of seniority numbers of the Slater determinants expanding an N-electron wave function. Numerical determinations of those indices prove that they provide a suitable quantitative procedure to evaluate compactness of wave functions and to describe their configurational structures. An analysis of the results, calculated for full configuration interaction wave functions in selected atomic and molecular systems, allows one to compare and to discuss the behavior of several types of molecular orbital basis sets in order to achieve more compact wave function expansions, and to study their multiconfigurational character.

Keywords

Compactness of wave functions Seniority number Shannon entropy indices Optimization of molecular orbital basis sets 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  • Luis Lain
    • 1
    Email author
  • Alicia Torre
    • 1
  • Diego R. Alcoba
    • 2
    • 3
  • Ofelia B. Oña
    • 4
  • Gustavo E. Massaccesi
    • 5
  1. 1.Departamento de Química Física, Facultad de Ciencia y TecnologíaUniversidad del País VascoBilbaoSpain
  2. 2.Departamento de Física, Facultad de Ciencias Exactas y NaturalesUniversidad de Buenos AiresBuenos AiresArgentina
  3. 3.Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y TécnicasBuenos AiresArgentina
  4. 4.Instituto de Investigaciones Fisicoquímicas Teóricas y AplicadasUniversidad Nacional de la Plata, CCT La Plata, Consejo Nacional de Investigaciones Científi cas y TécnicasLa PlataArgentina
  5. 5.Departamento de Ciencias Exactas, Ciclo Básico ComúnUniversidad de Buenos AiresBuenos AiresArgentina

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