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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/5462
Ver los metadatos del registro completo
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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 |
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CONICET Digital (CONICET) |
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CONICET Digital (CONICET) |
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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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1844613879911415808 |
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13.070432 |