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

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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 a...

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Detalles Bibliográficos
Autores principales: Lain, Luis, Torre, Alicia, Alcoba, Diego Ricardo, Oña, Ofelia Beatriz, Massaccesi, Gustavo E.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2015
Materias:
Ciencias Exactas
Física
Compactness of wave functions
Seniority number
Optimization of molecular orbital basis sets
Shannon entropy indices
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/133140
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata

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