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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. © 2015, Springer-Verlag Berlin Heidelberg.

Registro:

Documento: Artículo
Título:A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach
Autor:Lain, L.; Torre, A.; Alcoba, D.R.; Oña, O.B.; Massaccesi, G.E.
Filiación:Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, Bilbao, 48080, Spain
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de la Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (s/n), Sucursal 4, CC 16, La Plata, 1900, Argentina
Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Palabras clave:Compactness of wave functions; Optimization of molecular orbital basis sets; Seniority number; Shannon entropy indices
Año:2015
Volumen:134
Número:7
DOI: http://dx.doi.org/10.1007/s00214-015-1688-5
Título revista:Theoretical Chemistry Accounts
Título revista abreviado:Theor. Chem. Acc.
ISSN:1432881X
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v134_n7_p_Lain

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Citas:

---------- APA ----------
Lain, L., Torre, A., Alcoba, D.R., Oña, O.B. & Massaccesi, G.E. (2015) . A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach. Theoretical Chemistry Accounts, 134(7).
http://dx.doi.org/10.1007/s00214-015-1688-5
---------- CHICAGO ----------
Lain, L., Torre, A., Alcoba, D.R., Oña, O.B., Massaccesi, G.E. "A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach" . Theoretical Chemistry Accounts 134, no. 7 (2015).
http://dx.doi.org/10.1007/s00214-015-1688-5
---------- MLA ----------
Lain, L., Torre, A., Alcoba, D.R., Oña, O.B., Massaccesi, G.E. "A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach" . Theoretical Chemistry Accounts, vol. 134, no. 7, 2015.
http://dx.doi.org/10.1007/s00214-015-1688-5
---------- VANCOUVER ----------
Lain, L., Torre, A., Alcoba, D.R., Oña, O.B., Massaccesi, G.E. A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach. Theor. Chem. Acc. 2015;134(7).
http://dx.doi.org/10.1007/s00214-015-1688-5