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: Oña, Ofelia Beatriz, Massaccesi, Gustavo Ernesto
Publicado: 2015
Materias:
Compactness of wave functions
Optimization of molecular orbital basis sets
Seniority number
Shannon entropy indices
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v134_n7_p_Lain
http://hdl.handle.net/20.500.12110/paper_1432881X_v134_n7_p_Lain
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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