A study of the relationships between unpaired electron density, spin-density and cumulant matrices

This work describes the derivation of simple relationships between the density matrix of effectively unpaired electrons and the spin-density matrix in N-electron systems. The link between both devices turns out to be the one-electron matrix arising from the diagonal contraction of the cumulant matri...

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Detalles Bibliográficos
Autores: Lain, Luis, Torres, Alicia Ines, Alcoba, Diego Ricardo, Bochicchio, Roberto Carlos
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2011
País:Argentina
Institución:Consejo Nacional de Investigaciones Científicas y Técnicas
Repositorio:CONICET Digital (CONICET)
Idioma:inglés
OAI Identifier:oai:ri.conicet.gov.ar:11336/56967
Acceso en línea:http://hdl.handle.net/11336/56967
Access Level:acceso abierto
Palabra clave:Cumulant Matrices
Electron Correlation
Reduced Density Matrices
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
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spelling A study of the relationships between unpaired electron density, spin-density and cumulant matricesLain, LuisTorres, Alicia InesAlcoba, Diego RicardoBochicchio, Roberto CarlosCumulant MatricesElectron CorrelationReduced Density Matriceshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This work describes the derivation of simple relationships between the density matrix of effectively unpaired electrons and the spin-density matrix in N-electron systems. The link between both devices turns out to be the one-electron matrix arising from the diagonal contraction of the cumulant matrix corresponding to the second-order reduced density matrix. We study some features of this contracted matrix, showing its usefulness to describe the electronic correlation. Numerical determinations performed in selected systems with different spin symmetries confirm the theoretical predictions. © 2010 Springer-Verlag.Fil: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;Fil: Torres, Alicia Ines. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia;Fil: Alcoba, Diego Ricardo. Universidad de Buenos Aires; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Bochicchio, Roberto Carlos. Universidad de Buenos Aires; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaSpringer2011-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/56967Lain, Luis; Torres, Alicia Ines; Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos; A study of the relationships between unpaired electron density, spin-density and cumulant matrices; Springer; Theoretical Chemistry Accounts; 128; 4; 2-2011; 405-4101432-881XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.springerlink.com/content/l4g8053287n54516/info:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-010-0795-6info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2024-05-08T14:19:51Zoai:ri.conicet.gov.ar:11336/56967instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982024-05-08 14:19:51.318CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A study of the relationships between unpaired electron density, spin-density and cumulant matrices
title A study of the relationships between unpaired electron density, spin-density and cumulant matrices
spellingShingle A study of the relationships between unpaired electron density, spin-density and cumulant matrices
Lain, Luis
Cumulant Matrices
Electron Correlation
Reduced Density Matrices
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
title_short A study of the relationships between unpaired electron density, spin-density and cumulant matrices
title_full A study of the relationships between unpaired electron density, spin-density and cumulant matrices
title_fullStr A study of the relationships between unpaired electron density, spin-density and cumulant matrices
title_full_unstemmed A study of the relationships between unpaired electron density, spin-density and cumulant matrices
title_sort A study of the relationships between unpaired electron density, spin-density and cumulant matrices
dc.creator.none.fl_str_mv Lain, Luis
Torres, Alicia Ines
Alcoba, Diego Ricardo
Bochicchio, Roberto Carlos
author Lain, Luis
author_facet Lain, Luis
Torres, Alicia Ines
Alcoba, Diego Ricardo
Bochicchio, Roberto Carlos
author_role author
author2 Torres, Alicia Ines
Alcoba, Diego Ricardo
Bochicchio, Roberto Carlos
author2_role author
author
author
dc.subject.none.fl_str_mv Cumulant Matrices
Electron Correlation
Reduced Density Matrices
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
topic Cumulant Matrices
Electron Correlation
Reduced Density Matrices
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
description This work describes the derivation of simple relationships between the density matrix of effectively unpaired electrons and the spin-density matrix in N-electron systems. The link between both devices turns out to be the one-electron matrix arising from the diagonal contraction of the cumulant matrix corresponding to the second-order reduced density matrix. We study some features of this contracted matrix, showing its usefulness to describe the electronic correlation. Numerical determinations performed in selected systems with different spin symmetries confirm the theoretical predictions. © 2010 Springer-Verlag.
publishDate 2011
dc.date.none.fl_str_mv 2011-02
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
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://hdl.handle.net/11336/56967
Lain, Luis; Torres, Alicia Ines; Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos; A study of the relationships between unpaired electron density, spin-density and cumulant matrices; Springer; Theoretical Chemistry Accounts; 128; 4; 2-2011; 405-410
1432-881X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/56967
identifier_str_mv Lain, Luis; Torres, Alicia Ines; Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos; A study of the relationships between unpaired electron density, spin-density and cumulant matrices; Springer; Theoretical Chemistry Accounts; 128; 4; 2-2011; 405-410
1432-881X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.springerlink.com/content/l4g8053287n54516/
info:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-010-0795-6
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Springer
publisher.none.fl_str_mv Springer
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 15,81155

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