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

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, L., Torre, A., Alcoba, D.R., Oña, O.B., Massaccesi, G.E.
Formato: JOUR
Materias:
Compactness of wave functions
Optimization of molecular orbital basis sets
Seniority number
Shannon entropy indices
Acceso en línea: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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