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

id	paper:paper_1432881X_v134_n7_p_Lain
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spelling	paper:paper_1432881X_v134_n7_p_Lain2023-06-08T16:14:16Z A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach Oña, Ofelia Beatriz Massaccesi, Gustavo Ernesto Compactness of wave functions Optimization of molecular orbital basis sets Seniority number Shannon entropy indices 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. Fil:Oña, O.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Massaccesi, G.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2015 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
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Compactness of wave functions Optimization of molecular orbital basis sets Seniority number Shannon entropy indices
spellingShingle	Compactness of wave functions Optimization of molecular orbital basis sets Seniority number Shannon entropy indices Oña, Ofelia Beatriz Massaccesi, Gustavo Ernesto A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach
topic_facet	Compactness of wave functions Optimization of molecular orbital basis sets Seniority number Shannon entropy indices
description	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.
author	Oña, Ofelia Beatriz Massaccesi, Gustavo Ernesto
author_facet	Oña, Ofelia Beatriz Massaccesi, Gustavo Ernesto
author_sort	Oña, Ofelia Beatriz
title	A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach
title_short	A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach
title_full	A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach
title_fullStr	A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach
title_full_unstemmed	A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach
title_sort	study of the compactness of wave functions based on shannon entropy indices: a seniority number approach
publishDate	2015
url	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
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_version_	1768541953559887872

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

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