Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment
- Autores
- Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo Ernesto; Oña, Ofelia Beatriz; Capuzzi, Pablo
- Año de publicación
- 2016
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- This work deals with the spin contamination in N-electron wave functions provided by the excitation-based configuration interaction methods. We propose a procedure to ensure a suitable selection of excited N-electron Slater determinants with respect to a given reference determinant, required in these schemes. The procedure guarantees the construction of N-electron wave functions which are eigenfunctions of the spin-squared operator S 2, avoiding any spin contamination. Our treatment is based on the evaluation of the excitation level of the determinants by means of the expectation value of an excitation operator formulated in terms of spin-free replacement operators. We report numerical determinations of energies and S 2 expectation values, arising from our proposal as well as from traditional configuration interaction methods, in selected open-shell systems, in order to compare the behavior of these procedures and their computational costs.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas - Materia
-
Física
Química
Electrones
Detección de Spin - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-sa/4.0/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/99596
Ver los metadatos del registro completo
| id |
SEDICI_ef2d388388c24a6d145b27b0a765153f |
|---|---|
| oai_identifier_str |
oai:sedici.unlp.edu.ar:10915/99596 |
| network_acronym_str |
SEDICI |
| repository_id_str |
1329 |
| network_name_str |
SEDICI (UNLP) |
| spelling |
Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatmentAlcoba, Diego RicardoTorre, AliciaLain, LuisMassaccesi, Gustavo ErnestoOña, Ofelia BeatrizCapuzzi, PabloFísicaQuímicaElectronesDetección de SpinThis work deals with the spin contamination in N-electron wave functions provided by the excitation-based configuration interaction methods. We propose a procedure to ensure a suitable selection of excited N-electron Slater determinants with respect to a given reference determinant, required in these schemes. The procedure guarantees the construction of N-electron wave functions which are eigenfunctions of the spin-squared operator S 2, avoiding any spin contamination. Our treatment is based on the evaluation of the excitation level of the determinants by means of the expectation value of an excitation operator formulated in terms of spin-free replacement operators. We report numerical determinations of energies and S 2 expectation values, arising from our proposal as well as from traditional configuration interaction methods, in selected open-shell systems, in order to compare the behavior of these procedures and their computational costs.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2016-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf14109-14109http://sedici.unlp.edu.ar/handle/10915/99596enginfo:eu-repo/semantics/altIdentifier/url/https://ri.conicet.gov.ar/11336/47912info:eu-repo/semantics/altIdentifier/issn/0021-9606info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4955159info:eu-repo/semantics/altIdentifier/hdl/11336/47912info: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:UNLP2025-10-15T11:11:59Zoai:sedici.unlp.edu.ar:10915/99596Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-15 11:11:59.977SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| dc.title.none.fl_str_mv |
Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment |
| title |
Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment |
| spellingShingle |
Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment Alcoba, Diego Ricardo Física Química Electrones Detección de Spin |
| title_short |
Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment |
| title_full |
Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment |
| title_fullStr |
Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment |
| title_full_unstemmed |
Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment |
| title_sort |
Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment |
| dc.creator.none.fl_str_mv |
Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz Capuzzi, Pablo |
| author |
Alcoba, Diego Ricardo |
| author_facet |
Alcoba, Diego Ricardo Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz Capuzzi, Pablo |
| author_role |
author |
| author2 |
Torre, Alicia Lain, Luis Massaccesi, Gustavo Ernesto Oña, Ofelia Beatriz Capuzzi, Pablo |
| author2_role |
author author author author author |
| dc.subject.none.fl_str_mv |
Física Química Electrones Detección de Spin |
| topic |
Física Química Electrones Detección de Spin |
| dc.description.none.fl_txt_mv |
This work deals with the spin contamination in N-electron wave functions provided by the excitation-based configuration interaction methods. We propose a procedure to ensure a suitable selection of excited N-electron Slater determinants with respect to a given reference determinant, required in these schemes. The procedure guarantees the construction of N-electron wave functions which are eigenfunctions of the spin-squared operator S 2, avoiding any spin contamination. Our treatment is based on the evaluation of the excitation level of the determinants by means of the expectation value of an excitation operator formulated in terms of spin-free replacement operators. We report numerical determinations of energies and S 2 expectation values, arising from our proposal as well as from traditional configuration interaction methods, in selected open-shell systems, in order to compare the behavior of these procedures and their computational costs. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas |
| description |
This work deals with the spin contamination in N-electron wave functions provided by the excitation-based configuration interaction methods. We propose a procedure to ensure a suitable selection of excited N-electron Slater determinants with respect to a given reference determinant, required in these schemes. The procedure guarantees the construction of N-electron wave functions which are eigenfunctions of the spin-squared operator S 2, avoiding any spin contamination. Our treatment is based on the evaluation of the excitation level of the determinants by means of the expectation value of an excitation operator formulated in terms of spin-free replacement operators. We report numerical determinations of energies and S 2 expectation values, arising from our proposal as well as from traditional configuration interaction methods, in selected open-shell systems, in order to compare the behavior of these procedures and their computational costs. |
| publishDate |
2016 |
| dc.date.none.fl_str_mv |
2016-07 |
| 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/10915/99596 |
| url |
http://sedici.unlp.edu.ar/handle/10915/99596 |
| dc.language.none.fl_str_mv |
eng |
| language |
eng |
| dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/url/https://ri.conicet.gov.ar/11336/47912 info:eu-repo/semantics/altIdentifier/issn/0021-9606 info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4955159 info:eu-repo/semantics/altIdentifier/hdl/11336/47912 |
| 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 14109-14109 |
| 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_ |
1846064177110581248 |
| score |
13.216834 |