Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method
- Autores
- Mendez, Marta Patricia Alejandra; Mitnik, Dario Marcelo; Miraglia, Jorge Esteban
- Año de publicación
- 2018
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- In this work we show the results of a numerical experiment performed on the Hartree–Fock (HF) wave functions in order to understand the relationship between the positions of the orbital nodes and the inflection points (zeros of their second derivative). This analysis is equivalent to investigating the existence of a physical one-electron local potential representing the interactions between the electrons. We found that with successive improvements in the quality of the numerical methods, the nodes and the inflection points systematically become closer. When the nodes coincide exactly with the inflection points, the existence of an effective local potential would be proven. However, this requirement cannot be fulfilled unless an explicit constraint (missing in the standard method) is incorporated into the HF procedure. The depurated inversion method (DIM) was devised to obtain detailed nl-orbital potentials for atoms and molecules. The method is based on the inversion of Kohn–Sham-type equations, followed by a further careful optimization which eliminates singularities and also ensures the fulfillment of the appropriate boundary conditions. The orbitals resulting from these potentials have their internal inflection points located exactly at the nodes. In this way, the DIM can be employed to obtain effective potentials that accurately reproduce the HF orbitals.
Fil: Mendez, Marta Patricia Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; Argentina
Fil: Mitnik, Dario Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; Argentina
Fil: Miraglia, Jorge Esteban. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; Argentina - Materia
-
DEPURATED INVERSION METHOD
INVERTED HARTREE–FOCK WAVE FUNCTIONS
LOCAL EFFECTIVE POTENTIAL - 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:11336/139674
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Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion MethodMendez, Marta Patricia AlejandraMitnik, Dario MarceloMiraglia, Jorge EstebanDEPURATED INVERSION METHODINVERTED HARTREE–FOCK WAVE FUNCTIONSLOCAL EFFECTIVE POTENTIALhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this work we show the results of a numerical experiment performed on the Hartree–Fock (HF) wave functions in order to understand the relationship between the positions of the orbital nodes and the inflection points (zeros of their second derivative). This analysis is equivalent to investigating the existence of a physical one-electron local potential representing the interactions between the electrons. We found that with successive improvements in the quality of the numerical methods, the nodes and the inflection points systematically become closer. When the nodes coincide exactly with the inflection points, the existence of an effective local potential would be proven. However, this requirement cannot be fulfilled unless an explicit constraint (missing in the standard method) is incorporated into the HF procedure. The depurated inversion method (DIM) was devised to obtain detailed nl-orbital potentials for atoms and molecules. The method is based on the inversion of Kohn–Sham-type equations, followed by a further careful optimization which eliminates singularities and also ensures the fulfillment of the appropriate boundary conditions. The orbitals resulting from these potentials have their internal inflection points located exactly at the nodes. In this way, the DIM can be employed to obtain effective potentials that accurately reproduce the HF orbitals.Fil: Mendez, Marta Patricia Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; ArgentinaFil: Mitnik, Dario Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; ArgentinaFil: Miraglia, Jorge Esteban. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; ArgentinaElsevier Academic Press Inc.2018-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/139674Mendez, Marta Patricia Alejandra; Mitnik, Dario Marcelo; Miraglia, Jorge Esteban; Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method; Elsevier Academic Press Inc.; Advances In Quantum Chemistry; 76; 1-2018; 117-1320065-3276CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0065327617300709info:eu-repo/semantics/altIdentifier/doi/10.1016/bs.aiq.2017.07.004info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:24:18Zoai:ri.conicet.gov.ar:11336/139674instacron: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:34982025-10-15 14:24:18.335CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method |
title |
Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method |
spellingShingle |
Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method Mendez, Marta Patricia Alejandra DEPURATED INVERSION METHOD INVERTED HARTREE–FOCK WAVE FUNCTIONS LOCAL EFFECTIVE POTENTIAL |
title_short |
Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method |
title_full |
Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method |
title_fullStr |
Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method |
title_full_unstemmed |
Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method |
title_sort |
Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method |
dc.creator.none.fl_str_mv |
Mendez, Marta Patricia Alejandra Mitnik, Dario Marcelo Miraglia, Jorge Esteban |
author |
Mendez, Marta Patricia Alejandra |
author_facet |
Mendez, Marta Patricia Alejandra Mitnik, Dario Marcelo Miraglia, Jorge Esteban |
author_role |
author |
author2 |
Mitnik, Dario Marcelo Miraglia, Jorge Esteban |
author2_role |
author author |
dc.subject.none.fl_str_mv |
DEPURATED INVERSION METHOD INVERTED HARTREE–FOCK WAVE FUNCTIONS LOCAL EFFECTIVE POTENTIAL |
topic |
DEPURATED INVERSION METHOD INVERTED HARTREE–FOCK WAVE FUNCTIONS LOCAL EFFECTIVE POTENTIAL |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
In this work we show the results of a numerical experiment performed on the Hartree–Fock (HF) wave functions in order to understand the relationship between the positions of the orbital nodes and the inflection points (zeros of their second derivative). This analysis is equivalent to investigating the existence of a physical one-electron local potential representing the interactions between the electrons. We found that with successive improvements in the quality of the numerical methods, the nodes and the inflection points systematically become closer. When the nodes coincide exactly with the inflection points, the existence of an effective local potential would be proven. However, this requirement cannot be fulfilled unless an explicit constraint (missing in the standard method) is incorporated into the HF procedure. The depurated inversion method (DIM) was devised to obtain detailed nl-orbital potentials for atoms and molecules. The method is based on the inversion of Kohn–Sham-type equations, followed by a further careful optimization which eliminates singularities and also ensures the fulfillment of the appropriate boundary conditions. The orbitals resulting from these potentials have their internal inflection points located exactly at the nodes. In this way, the DIM can be employed to obtain effective potentials that accurately reproduce the HF orbitals. Fil: Mendez, Marta Patricia Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; Argentina Fil: Mitnik, Dario Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; Argentina Fil: Miraglia, Jorge Esteban. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; Argentina |
description |
In this work we show the results of a numerical experiment performed on the Hartree–Fock (HF) wave functions in order to understand the relationship between the positions of the orbital nodes and the inflection points (zeros of their second derivative). This analysis is equivalent to investigating the existence of a physical one-electron local potential representing the interactions between the electrons. We found that with successive improvements in the quality of the numerical methods, the nodes and the inflection points systematically become closer. When the nodes coincide exactly with the inflection points, the existence of an effective local potential would be proven. However, this requirement cannot be fulfilled unless an explicit constraint (missing in the standard method) is incorporated into the HF procedure. The depurated inversion method (DIM) was devised to obtain detailed nl-orbital potentials for atoms and molecules. The method is based on the inversion of Kohn–Sham-type equations, followed by a further careful optimization which eliminates singularities and also ensures the fulfillment of the appropriate boundary conditions. The orbitals resulting from these potentials have their internal inflection points located exactly at the nodes. In this way, the DIM can be employed to obtain effective potentials that accurately reproduce the HF orbitals. |
publishDate |
2018 |
dc.date.none.fl_str_mv |
2018-01 |
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/11336/139674 Mendez, Marta Patricia Alejandra; Mitnik, Dario Marcelo; Miraglia, Jorge Esteban; Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method; Elsevier Academic Press Inc.; Advances In Quantum Chemistry; 76; 1-2018; 117-132 0065-3276 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/139674 |
identifier_str_mv |
Mendez, Marta Patricia Alejandra; Mitnik, Dario Marcelo; Miraglia, Jorge Esteban; Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method; Elsevier Academic Press Inc.; Advances In Quantum Chemistry; 76; 1-2018; 117-132 0065-3276 CONICET Digital CONICET |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0065327617300709 info:eu-repo/semantics/altIdentifier/doi/10.1016/bs.aiq.2017.07.004 |
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 |
Elsevier Academic Press Inc. |
publisher.none.fl_str_mv |
Elsevier Academic Press Inc. |
dc.source.none.fl_str_mv |
reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas |
reponame_str |
CONICET Digital (CONICET) |
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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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13.22299 |