Configuration interaction wave functions: a seniority number approach
- Autores
- Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo Ernesto; Oña, Ofelia Beatriz
- Año de publicación
- 2014
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of any spin symmetry within this treatment. Correlation energies associated with the wave functions arising from the seniority-based configuration interaction procedure are determined for three types of molecular orbital basis: canonical molecular orbitals, natural orbitals, and the orbitals resulting from minimizing the expectation value of the N-electron seniority number operator. The performance of these bases is analyzed by means of numerical results obtained from selected N-electron systems of several spin symmetries. The comparison of the results highlights the efficiency of the molecular orbital basis which minimizes the mean value of the seniority number for a state, yielding energy values closer to those provided by the full configuration interaction procedure.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas - Materia
-
Física
Configuration interaction
Seniority number
Hamiltonian projected
Wave function - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-sa/4.0/
- Repositorio
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/104630
Ver los metadatos del registro completo
id |
SEDICI_86a0b9224b99d2f21d3c3f25369f2681 |
---|---|
oai_identifier_str |
oai:sedici.unlp.edu.ar:10915/104630 |
network_acronym_str |
SEDICI |
repository_id_str |
1329 |
network_name_str |
SEDICI (UNLP) |
spelling |
Configuration interaction wave functions: a seniority number approachAlcoba, Diego RicardoTorre, AliciaLain, LuisMassaccesi, Gustavo ErnestoOña, Ofelia BeatrizFísicaConfiguration interactionSeniority numberHamiltonian projectedWave functionThis work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of any spin symmetry within this treatment. Correlation energies associated with the wave functions arising from the seniority-based configuration interaction procedure are determined for three types of molecular orbital basis: canonical molecular orbitals, natural orbitals, and the orbitals resulting from minimizing the expectation value of the N-electron seniority number operator. The performance of these bases is analyzed by means of numerical results obtained from selected N-electron systems of several spin symmetries. The comparison of the results highlights the efficiency of the molecular orbital basis which minimizes the mean value of the seniority number for a state, yielding energy values closer to those provided by the full configuration interaction procedure.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2014-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/104630enginfo:eu-repo/semantics/altIdentifier/url/http://hdl.handle.net/11336/5176info:eu-repo/semantics/altIdentifier/issn/0021-9606info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4882881info:eu-repo/semantics/altIdentifier/hdl/11336/5176info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:22:42Zoai:sedici.unlp.edu.ar:10915/104630Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:22:43.306SEDICI (UNLP) - Universidad Nacional de La Platafalse |
dc.title.none.fl_str_mv |
Configuration interaction wave functions: a seniority number approach |
title |
Configuration interaction wave functions: a seniority number approach |
spellingShingle |
Configuration interaction wave functions: a seniority number approach Alcoba, Diego Ricardo Física Configuration interaction Seniority number Hamiltonian projected Wave function |
title_short |
Configuration interaction wave functions: a seniority number approach |
title_full |
Configuration interaction wave functions: a seniority number approach |
title_fullStr |
Configuration interaction wave functions: a seniority number approach |
title_full_unstemmed |
Configuration interaction wave functions: a seniority number approach |
title_sort |
Configuration interaction wave functions: a seniority number approach |
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 |
Física Configuration interaction Seniority number Hamiltonian projected Wave function |
topic |
Física Configuration interaction Seniority number Hamiltonian projected Wave function |
dc.description.none.fl_txt_mv |
This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of any spin symmetry within this treatment. Correlation energies associated with the wave functions arising from the seniority-based configuration interaction procedure are determined for three types of molecular orbital basis: canonical molecular orbitals, natural orbitals, and the orbitals resulting from minimizing the expectation value of the N-electron seniority number operator. The performance of these bases is analyzed by means of numerical results obtained from selected N-electron systems of several spin symmetries. The comparison of the results highlights the efficiency of the molecular orbital basis which minimizes the mean value of the seniority number for a state, yielding energy values closer to those provided by the full configuration interaction procedure. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas |
description |
This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of any spin symmetry within this treatment. Correlation energies associated with the wave functions arising from the seniority-based configuration interaction procedure are determined for three types of molecular orbital basis: canonical molecular orbitals, natural orbitals, and the orbitals resulting from minimizing the expectation value of the N-electron seniority number operator. The performance of these bases is analyzed by means of numerical results obtained from selected N-electron systems of several spin symmetries. The comparison of the results highlights the efficiency of the molecular orbital basis which minimizes the mean value of the seniority number for a state, yielding energy values closer to those provided by the full configuration interaction procedure. |
publishDate |
2014 |
dc.date.none.fl_str_mv |
2014-06 |
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/10915/104630 |
url |
http://sedici.unlp.edu.ar/handle/10915/104630 |
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/11336/5176 info:eu-repo/semantics/altIdentifier/issn/0021-9606 info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4882881 info:eu-repo/semantics/altIdentifier/hdl/11336/5176 |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-sa/4.0/ Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
http://creativecommons.org/licenses/by-nc-sa/4.0/ Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) |
dc.format.none.fl_str_mv |
application/pdf |
dc.source.none.fl_str_mv |
reponame:SEDICI (UNLP) instname:Universidad Nacional de La Plata instacron:UNLP |
reponame_str |
SEDICI (UNLP) |
collection |
SEDICI (UNLP) |
instname_str |
Universidad Nacional de La Plata |
instacron_str |
UNLP |
institution |
UNLP |
repository.name.fl_str_mv |
SEDICI (UNLP) - Universidad Nacional de La Plata |
repository.mail.fl_str_mv |
alira@sedici.unlp.edu.ar |
_version_ |
1844616103120076800 |
score |
13.070432 |