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dc.contributor.author
Mendez, Marta Patricia Alejandra
dc.contributor.author
Mitnik, Dario Marcelo
dc.contributor.author
Miraglia, Jorge Esteban
dc.date.available
2021-09-03T21:01:41Z
dc.date.issued
2018-01
dc.identifier.citation
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
dc.identifier.issn
0065-3276
dc.identifier.uri
http://hdl.handle.net/11336/139674
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Academic Press Inc.
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
DEPURATED INVERSION METHOD
dc.subject
INVERTED HARTREE–FOCK WAVE FUNCTIONS
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LOCAL EFFECTIVE POTENTIAL
dc.subject.classification
Física Atómica, Molecular y Química
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-08-30T14:38:55Z
dc.journal.volume
76
dc.journal.pagination
117-132
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Burlington
dc.description.fil
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
dc.description.fil
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
dc.description.fil
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
dc.journal.title
Advances In Quantum Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0065327617300709
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/bs.aiq.2017.07.004
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