Spin-dependent Optimized Effective Potential formalism for open and closed systems

Autores
Rigamonti, Santiago; Horowitz, Claudio; Proetto, Cesar Ramon
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Orbital-based exchange (x) correlation (c) energy functionals, leading to the Optimized Effective Potential (OEP) formalism of density-functional theory (DFT), are gaining increasing importance in ground-stateDFT, as applied to the calculation of the electronic structure of closed systems with a fixed number of particles, like atoms and molecules. These types of functionals prove also to be extremely valuable for dealing with solid-state systems with reduced dimensionality, such as is the case ofelectrons trapped at the interface between two different semiconductors, or narrow metallic slabs.In both cases, electrons build a quasi-two-dimensional electron gas, or Q2DEG.We provide here a general DFT-OEP formal scheme valid both for Q2DEG´s either isolated (closed) or in contact with a particle bath (open), and show that both possible representations are equivalent, being the choice of one or the other essentially a question of convenience. Based on this equivalence, a calculation scheme is proposed which avoids the non-invertibility problem of the density response function forclosed systems.We also consider the case of spontaneously spin-polarized Q2DEG´s, and findthat far from the region where the Q2DEG is localized, the exact $x$-only exchange potential approaches two different, spin-dependent asymptotic limits. As an example, besides these formal results, we also provide numerical results for a spin-polarized jellium slab, using the new OEP formalism for closed systems. The accuracy of the Krieger-Li-Iafrate (KLI) approximation has been also tested for the same system, and found to be as good as it is for atoms and molecules.
Fil: Rigamonti, Santiago. Humboldt-Universität zu Berlin; Alemania
Fil: Horowitz, Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Proetto, Cesar Ramon. Comisión Nacional de Energía Atomica. Centro Atomico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
Dft
Optimized Effective Potential
Q2deg
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/5462

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network_name_str CONICET Digital (CONICET)
spelling Spin-dependent Optimized Effective Potential formalism for open and closed systemsRigamonti, SantiagoHorowitz, ClaudioProetto, Cesar RamonDftOptimized Effective PotentialQ2deghttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Orbital-based exchange (x) correlation (c) energy functionals, leading to the Optimized Effective Potential (OEP) formalism of density-functional theory (DFT), are gaining increasing importance in ground-stateDFT, as applied to the calculation of the electronic structure of closed systems with a fixed number of particles, like atoms and molecules. These types of functionals prove also to be extremely valuable for dealing with solid-state systems with reduced dimensionality, such as is the case ofelectrons trapped at the interface between two different semiconductors, or narrow metallic slabs.In both cases, electrons build a quasi-two-dimensional electron gas, or Q2DEG.We provide here a general DFT-OEP formal scheme valid both for Q2DEG´s either isolated (closed) or in contact with a particle bath (open), and show that both possible representations are equivalent, being the choice of one or the other essentially a question of convenience. Based on this equivalence, a calculation scheme is proposed which avoids the non-invertibility problem of the density response function forclosed systems.We also consider the case of spontaneously spin-polarized Q2DEG´s, and findthat far from the region where the Q2DEG is localized, the exact $x$-only exchange potential approaches two different, spin-dependent asymptotic limits. As an example, besides these formal results, we also provide numerical results for a spin-polarized jellium slab, using the new OEP formalism for closed systems. The accuracy of the Krieger-Li-Iafrate (KLI) approximation has been also tested for the same system, and found to be as good as it is for atoms and molecules.Fil: Rigamonti, Santiago. Humboldt-Universität zu Berlin; AlemaniaFil: Horowitz, Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; ArgentinaFil: Proetto, Cesar Ramon. Comisión Nacional de Energía Atomica. Centro Atomico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaAmerican Physical Society2015-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5462Rigamonti, Santiago; Horowitz, Claudio; Proetto, Cesar Ramon; Spin-dependent Optimized Effective Potential formalism for open and closed systems; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 92; 23; 12-2015; 235145-2351451098-0121enginfo:eu-repo/semantics/altIdentifier/url/http://journals.aps.org/prb/abstract/10.1103/PhysRevB.92.235145info:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.92.235145info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:04:56Zoai:ri.conicet.gov.ar:11336/5462instacron: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:34982025-09-29 10:04:56.791CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Spin-dependent Optimized Effective Potential formalism for open and closed systems
title Spin-dependent Optimized Effective Potential formalism for open and closed systems
spellingShingle Spin-dependent Optimized Effective Potential formalism for open and closed systems
Rigamonti, Santiago
Dft
Optimized Effective Potential
Q2deg
title_short Spin-dependent Optimized Effective Potential formalism for open and closed systems
title_full Spin-dependent Optimized Effective Potential formalism for open and closed systems
title_fullStr Spin-dependent Optimized Effective Potential formalism for open and closed systems
title_full_unstemmed Spin-dependent Optimized Effective Potential formalism for open and closed systems
title_sort Spin-dependent Optimized Effective Potential formalism for open and closed systems
dc.creator.none.fl_str_mv Rigamonti, Santiago
Horowitz, Claudio
Proetto, Cesar Ramon
author Rigamonti, Santiago
author_facet Rigamonti, Santiago
Horowitz, Claudio
Proetto, Cesar Ramon
author_role author
author2 Horowitz, Claudio
Proetto, Cesar Ramon
author2_role author
author
dc.subject.none.fl_str_mv Dft
Optimized Effective Potential
Q2deg
topic Dft
Optimized Effective Potential
Q2deg
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Orbital-based exchange (x) correlation (c) energy functionals, leading to the Optimized Effective Potential (OEP) formalism of density-functional theory (DFT), are gaining increasing importance in ground-stateDFT, as applied to the calculation of the electronic structure of closed systems with a fixed number of particles, like atoms and molecules. These types of functionals prove also to be extremely valuable for dealing with solid-state systems with reduced dimensionality, such as is the case ofelectrons trapped at the interface between two different semiconductors, or narrow metallic slabs.In both cases, electrons build a quasi-two-dimensional electron gas, or Q2DEG.We provide here a general DFT-OEP formal scheme valid both for Q2DEG´s either isolated (closed) or in contact with a particle bath (open), and show that both possible representations are equivalent, being the choice of one or the other essentially a question of convenience. Based on this equivalence, a calculation scheme is proposed which avoids the non-invertibility problem of the density response function forclosed systems.We also consider the case of spontaneously spin-polarized Q2DEG´s, and findthat far from the region where the Q2DEG is localized, the exact $x$-only exchange potential approaches two different, spin-dependent asymptotic limits. As an example, besides these formal results, we also provide numerical results for a spin-polarized jellium slab, using the new OEP formalism for closed systems. The accuracy of the Krieger-Li-Iafrate (KLI) approximation has been also tested for the same system, and found to be as good as it is for atoms and molecules.
Fil: Rigamonti, Santiago. Humboldt-Universität zu Berlin; Alemania
Fil: Horowitz, Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Proetto, Cesar Ramon. Comisión Nacional de Energía Atomica. Centro Atomico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description Orbital-based exchange (x) correlation (c) energy functionals, leading to the Optimized Effective Potential (OEP) formalism of density-functional theory (DFT), are gaining increasing importance in ground-stateDFT, as applied to the calculation of the electronic structure of closed systems with a fixed number of particles, like atoms and molecules. These types of functionals prove also to be extremely valuable for dealing with solid-state systems with reduced dimensionality, such as is the case ofelectrons trapped at the interface between two different semiconductors, or narrow metallic slabs.In both cases, electrons build a quasi-two-dimensional electron gas, or Q2DEG.We provide here a general DFT-OEP formal scheme valid both for Q2DEG´s either isolated (closed) or in contact with a particle bath (open), and show that both possible representations are equivalent, being the choice of one or the other essentially a question of convenience. Based on this equivalence, a calculation scheme is proposed which avoids the non-invertibility problem of the density response function forclosed systems.We also consider the case of spontaneously spin-polarized Q2DEG´s, and findthat far from the region where the Q2DEG is localized, the exact $x$-only exchange potential approaches two different, spin-dependent asymptotic limits. As an example, besides these formal results, we also provide numerical results for a spin-polarized jellium slab, using the new OEP formalism for closed systems. The accuracy of the Krieger-Li-Iafrate (KLI) approximation has been also tested for the same system, and found to be as good as it is for atoms and molecules.
publishDate 2015
dc.date.none.fl_str_mv 2015-12
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/11336/5462
Rigamonti, Santiago; Horowitz, Claudio; Proetto, Cesar Ramon; Spin-dependent Optimized Effective Potential formalism for open and closed systems; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 92; 23; 12-2015; 235145-235145
1098-0121
url http://hdl.handle.net/11336/5462
identifier_str_mv Rigamonti, Santiago; Horowitz, Claudio; Proetto, Cesar Ramon; Spin-dependent Optimized Effective Potential formalism for open and closed systems; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 92; 23; 12-2015; 235145-235145
1098-0121
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://journals.aps.org/prb/abstract/10.1103/PhysRevB.92.235145
info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.92.235145
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
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
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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