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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| Formato: | JOUR |
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_1432881X_v134_n7_p_Lain |
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todo:paper_1432881X_v134_n7_p_Lain2023-10-03T16:14:07Z A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach Lain, L. Torre, A. Alcoba, D.R. Oña, O.B. Massaccesi, G.E. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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 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 |
| 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. |
| format |
JOUR |
| author |
Lain, L. Torre, A. Alcoba, D.R. Oña, O.B. Massaccesi, G.E. |
| author_facet |
Lain, L. Torre, A. Alcoba, D.R. Oña, O.B. Massaccesi, G.E. |
| author_sort |
Lain, L. |
| 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 |
| url |
http://hdl.handle.net/20.500.12110/paper_1432881X_v134_n7_p_Lain |
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