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Artículo

Local Effective Hartree–Fock Potentials Obtained by the Depurated Inversion Method

Mendez, Marta Patricia AlejandraIcon ; Mitnik, Dario MarceloIcon ; Miraglia, Jorge EstebanIcon
Fecha de publicación: 01/2018
Editorial: Elsevier Academic Press Inc.
Revista: Advances In Quantum Chemistry
ISSN: 0065-3276
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Física Atómica, Molecular y Química

Resumen

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.
Palabras clave: DEPURATED INVERSION METHOD , INVERTED HARTREE–FOCK WAVE FUNCTIONS , LOCAL EFFECTIVE POTENTIAL
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/139674
URL: https://www.sciencedirect.com/science/article/abs/pii/S0065327617300709
DOI: http://dx.doi.org/10.1016/bs.aiq.2017.07.004
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Articulos de INST.DE ASTRONOMIA Y FISICA DEL ESPACIO(I)
Citación
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
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