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
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/139674

id CONICETDig_377fcfdc876a4664cb6b2f6d75265ec3
oai_identifier_str oai:ri.conicet.gov.ar:11336/139674
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling 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)
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
_version_ 1846082663088128000
score 13.22299