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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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
id I19-R120-10915-133140
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Física
Compactness of wave functions
Seniority number
Optimization of molecular orbital basis sets
Shannon entropy indices
spellingShingle Ciencias Exactas
Física
Compactness of wave functions
Seniority number
Optimization of molecular orbital basis sets
Shannon entropy indices
Lain, Luis
Torre, Alicia
Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Massaccesi, Gustavo E.
A study of the compactness of wave functions based on Shannon entropy indices : A seniority number approach
topic_facet Ciencias Exactas
Física
Compactness of wave functions
Seniority number
Optimization of molecular orbital basis sets
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.
format Articulo
Articulo
author Lain, Luis
Torre, Alicia
Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Massaccesi, Gustavo E.
author_facet Lain, Luis
Torre, Alicia
Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Massaccesi, Gustavo E.
author_sort Lain, Luis
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 http://sedici.unlp.edu.ar/handle/10915/133140
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