Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions
- Autores
- Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo Ernesto; Oña, Ofelia Beatriz
- Año de publicación
- 2013
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- This work extends the concept of seniority number, which has been widely used for classifying N-electron Slater determinants, to wave functions of N electrons and spin S, as well as to N-electron spin-adapted Hilbert spaces. We propose a spin-free formulation of the seniority number operator and perform a study on the behavior of the expectation values of this operator under transformations of the molecular basis sets. This study leads to propose a quantitative evaluation for the convergence of the expansions of the wave functions in terms of Slater determinants. The non-invariant character of the seniority number operator expectation value of a wave function with respect to a unitary transformation of the molecular orbital basis set, allows us to search for a change of basis which minimizes that expectation value. The results found in the description of wave functions of selected atoms and molecules show that the expansions expressed in these bases exhibit a more rapid convergence than those formulated in the canonical molecular orbital bases and even in the natural orbital ones.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas - Materia
-
Química
Física
Seniority number
Configuration interaction
Compactness wave function - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/104325
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Seniority number in spin-adapted spaces and compactness of configuration interaction wave functionsAlcoba, Diego RicardoTorre, AliciaLain, LuisMassaccesi, Gustavo ErnestoOña, Ofelia BeatrizQuímicaFísicaSeniority numberConfiguration interactionCompactness wave functionThis work extends the concept of seniority number, which has been widely used for classifying N-electron Slater determinants, to wave functions of N electrons and spin S, as well as to N-electron spin-adapted Hilbert spaces. We propose a spin-free formulation of the seniority number operator and perform a study on the behavior of the expectation values of this operator under transformations of the molecular basis sets. This study leads to propose a quantitative evaluation for the convergence of the expansions of the wave functions in terms of Slater determinants. The non-invariant character of the seniority number operator expectation value of a wave function with respect to a unitary transformation of the molecular orbital basis set, allows us to search for a change of basis which minimizes that expectation value. The results found in the description of wave functions of selected atoms and molecules show that the expansions expressed in these bases exhibit a more rapid convergence than those formulated in the canonical molecular orbital bases and even in the natural orbital ones.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2013-08-23info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf84103-85103http://sedici.unlp.edu.ar/handle/10915/104325enginfo:eu-repo/semantics/altIdentifier/url/http://hdl.handle.net/11336/2449info:eu-repo/semantics/altIdentifier/issn/0021-9606info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4818755info:eu-repo/semantics/altIdentifier/hdl/11336/2449info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/2.5/ar/Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Argentina (CC BY-NC-SA 2.5)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:22:42Zoai:sedici.unlp.edu.ar:10915/104325Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:22:43.137SEDICI (UNLP) - Universidad Nacional de La Platafalse |
dc.title.none.fl_str_mv |
Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions |
title |
Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions |
spellingShingle |
Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions Alcoba, Diego Ricardo Química Física Seniority number Configuration interaction Compactness wave function |
title_short |
Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions |
title_full |
Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions |
title_fullStr |
Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions |
title_full_unstemmed |
Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions |
title_sort |
Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions |
dc.creator.none.fl_str_mv |
Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz |
author |
Alcoba, Diego Ricardo |
author_facet |
Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz |
author_role |
author |
author2 |
Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz |
author2_role |
author author author author |
dc.subject.none.fl_str_mv |
Química Física Seniority number Configuration interaction Compactness wave function |
topic |
Química Física Seniority number Configuration interaction Compactness wave function |
dc.description.none.fl_txt_mv |
This work extends the concept of seniority number, which has been widely used for classifying N-electron Slater determinants, to wave functions of N electrons and spin S, as well as to N-electron spin-adapted Hilbert spaces. We propose a spin-free formulation of the seniority number operator and perform a study on the behavior of the expectation values of this operator under transformations of the molecular basis sets. This study leads to propose a quantitative evaluation for the convergence of the expansions of the wave functions in terms of Slater determinants. The non-invariant character of the seniority number operator expectation value of a wave function with respect to a unitary transformation of the molecular orbital basis set, allows us to search for a change of basis which minimizes that expectation value. The results found in the description of wave functions of selected atoms and molecules show that the expansions expressed in these bases exhibit a more rapid convergence than those formulated in the canonical molecular orbital bases and even in the natural orbital ones. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas |
description |
This work extends the concept of seniority number, which has been widely used for classifying N-electron Slater determinants, to wave functions of N electrons and spin S, as well as to N-electron spin-adapted Hilbert spaces. We propose a spin-free formulation of the seniority number operator and perform a study on the behavior of the expectation values of this operator under transformations of the molecular basis sets. This study leads to propose a quantitative evaluation for the convergence of the expansions of the wave functions in terms of Slater determinants. The non-invariant character of the seniority number operator expectation value of a wave function with respect to a unitary transformation of the molecular orbital basis set, allows us to search for a change of basis which minimizes that expectation value. The results found in the description of wave functions of selected atoms and molecules show that the expansions expressed in these bases exhibit a more rapid convergence than those formulated in the canonical molecular orbital bases and even in the natural orbital ones. |
publishDate |
2013 |
dc.date.none.fl_str_mv |
2013-08-23 |
dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Articulo http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
format |
article |
status_str |
publishedVersion |
dc.identifier.none.fl_str_mv |
http://sedici.unlp.edu.ar/handle/10915/104325 |
url |
http://sedici.unlp.edu.ar/handle/10915/104325 |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/url/http://hdl.handle.net/11336/2449 info:eu-repo/semantics/altIdentifier/issn/0021-9606 info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4818755 info:eu-repo/semantics/altIdentifier/hdl/11336/2449 |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-sa/2.5/ar/ Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Argentina (CC BY-NC-SA 2.5) |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
http://creativecommons.org/licenses/by-nc-sa/2.5/ar/ Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Argentina (CC BY-NC-SA 2.5) |
dc.format.none.fl_str_mv |
application/pdf 84103-85103 |
dc.source.none.fl_str_mv |
reponame:SEDICI (UNLP) instname:Universidad Nacional de La Plata instacron:UNLP |
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Universidad Nacional de La Plata |
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UNLP |
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SEDICI (UNLP) - Universidad Nacional de La Plata |
repository.mail.fl_str_mv |
alira@sedici.unlp.edu.ar |
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