On the performance of natural orbital functional approximations in the Hubbard model

Strongly correlated materials are now under intense development, and natural orbital functional (NOF) methods seem to be able to capture the physics of these systems. We present a benchmark based on the Hubbard model for a class of commonly used NOF approximations (also known as reduced density matr...

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Detalhes bibliográficos
Autores: Mitxelena, Ion, Piris, Mario, Rodríguez Mayorga, Mauricio
Formato: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2017
País:España
Recursos:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/16956
Acesso em linha:http://hdl.handle.net/10256/16956
Access Level:acceso abierto
Palavra-chave:Orbitals moleculars
Molecular orbitals
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spelling On the performance of natural orbital functional approximations in the Hubbard modelMitxelena, IonPiris, MarioRodríguez Mayorga, MauricioOrbitals molecularsMolecular orbitalsStrongly correlated materials are now under intense development, and natural orbital functional (NOF) methods seem to be able to capture the physics of these systems. We present a benchmark based on the Hubbard model for a class of commonly used NOF approximations (also known as reduced density matrix functional approximations). Our findings highlight the importance of imposing ensemble N-representability conditions in order to obtain consistent results in systems with either weak or strong electronic correlation, such as the Hubbard system with a varying two-particle interaction parameter. Based on the accuracy of the results obtained using PNOF7, which retrieves a large amount of the total strong nondynamic correlation, the Hubbard model points out that N-representability gives solid foundations for NOF developmentFinancial support comes from Eusko Jaurlaritza (Ref. IT588-13) and Ministerio de Economía y Competitividad (Ref. CTQ2015-67608-P). One of us (I.M.) is grateful to Vice-Rectory for research of the UPV/EHU for the PhD. grant (PIF//15/043). M.R.M. wants to thank the Spanish Ministry (MEC) for the PhD. grant (FPU-2013/00176), and to the Spanish MINECO/FEDER Projects CTQ2014-52525-P and CTQ2015-67608-PInstitute of Physics (IOP)Ministerio de Economía y Competitividad (Espanya)info2017info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionpeer-reviewedapplication/pdfhttp://hdl.handle.net/10256/16956http://hdl.handle.net/10256/16956© Journal of Physics Condensed Matter, 2017, vol. 29, núm. 42Articles publicats (D-Q)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1088/1361-648X/aa80cainfo:eu-repo/semantics/altIdentifier/issn/0953-8984info:eu-repo/semantics/altIdentifier/eissn/1361-648Xinfo:eu-repo/grantAgreement/MINECO//CTQ2014-52525-PTots els drets reservatsinfo:eu-repo/semantics/openAccessoai:recercat.cat:10256/169562026-05-29T05:05:01Z
dc.title.none.fl_str_mv On the performance of natural orbital functional approximations in the Hubbard model
title On the performance of natural orbital functional approximations in the Hubbard model
spellingShingle On the performance of natural orbital functional approximations in the Hubbard model
Mitxelena, Ion
Orbitals moleculars
Molecular orbitals
title_short On the performance of natural orbital functional approximations in the Hubbard model
title_full On the performance of natural orbital functional approximations in the Hubbard model
title_fullStr On the performance of natural orbital functional approximations in the Hubbard model
title_full_unstemmed On the performance of natural orbital functional approximations in the Hubbard model
title_sort On the performance of natural orbital functional approximations in the Hubbard model
dc.creator.none.fl_str_mv Mitxelena, Ion
Piris, Mario
Rodríguez Mayorga, Mauricio
author Mitxelena, Ion
author_facet Mitxelena, Ion
Piris, Mario
Rodríguez Mayorga, Mauricio
author_role author
author2 Piris, Mario
Rodríguez Mayorga, Mauricio
author2_role author
author
dc.contributor.none.fl_str_mv Ministerio de Economía y Competitividad (Espanya)
dc.subject.none.fl_str_mv Orbitals moleculars
Molecular orbitals
topic Orbitals moleculars
Molecular orbitals
description Strongly correlated materials are now under intense development, and natural orbital functional (NOF) methods seem to be able to capture the physics of these systems. We present a benchmark based on the Hubbard model for a class of commonly used NOF approximations (also known as reduced density matrix functional approximations). Our findings highlight the importance of imposing ensemble N-representability conditions in order to obtain consistent results in systems with either weak or strong electronic correlation, such as the Hubbard system with a varying two-particle interaction parameter. Based on the accuracy of the results obtained using PNOF7, which retrieves a large amount of the total strong nondynamic correlation, the Hubbard model points out that N-representability gives solid foundations for NOF development
publishDate 2017
dc.date.none.fl_str_mv 2017
info
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
peer-reviewed
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/16956
http://hdl.handle.net/10256/16956
url http://hdl.handle.net/10256/16956
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1088/1361-648X/aa80ca
info:eu-repo/semantics/altIdentifier/issn/0953-8984
info:eu-repo/semantics/altIdentifier/eissn/1361-648X
info:eu-repo/grantAgreement/MINECO//CTQ2014-52525-P
dc.rights.none.fl_str_mv Tots els drets reservats
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Tots els drets reservats
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Institute of Physics (IOP)
publisher.none.fl_str_mv Institute of Physics (IOP)
dc.source.none.fl_str_mv © Journal of Physics Condensed Matter, 2017, vol. 29, núm. 42
Articles publicats (D-Q)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
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