Atoms in Generalized Orbital Configurations: Towards Atom-Dedicated Density Functionals

Deriving a practical formula for the atomic body with generalized shell occupations, we perform a detective analysis of the radial distribution in the exchange energy, hinting at ideas about new types of density functionals, dedicated to the specifics of the electronic structure of atoms, exploiting...

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Autores principales: Toader, Ana Maria, Buta, Maria Cristina, Maftei, Dan, Putz, Mihai V., Cimpoesu, Fanica
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6929028/
https://www.ncbi.nlm.nih.gov/pubmed/31779138
http://dx.doi.org/10.3390/ijms20235943
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author Toader, Ana Maria
Buta, Maria Cristina
Maftei, Dan
Putz, Mihai V.
Cimpoesu, Fanica
author_facet Toader, Ana Maria
Buta, Maria Cristina
Maftei, Dan
Putz, Mihai V.
Cimpoesu, Fanica
author_sort Toader, Ana Maria
collection PubMed
description Deriving a practical formula for the atomic body with generalized shell occupations, we perform a detective analysis of the radial distribution in the exchange energy, hinting at ideas about new types of density functionals, dedicated to the specifics of the electronic structure of atoms, exploiting the intrinsic spherical symmetry.
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spelling pubmed-69290282019-12-26 Atoms in Generalized Orbital Configurations: Towards Atom-Dedicated Density Functionals Toader, Ana Maria Buta, Maria Cristina Maftei, Dan Putz, Mihai V. Cimpoesu, Fanica Int J Mol Sci Article Deriving a practical formula for the atomic body with generalized shell occupations, we perform a detective analysis of the radial distribution in the exchange energy, hinting at ideas about new types of density functionals, dedicated to the specifics of the electronic structure of atoms, exploiting the intrinsic spherical symmetry. MDPI 2019-11-26 /pmc/articles/PMC6929028/ /pubmed/31779138 http://dx.doi.org/10.3390/ijms20235943 Text en © 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Toader, Ana Maria
Buta, Maria Cristina
Maftei, Dan
Putz, Mihai V.
Cimpoesu, Fanica
Atoms in Generalized Orbital Configurations: Towards Atom-Dedicated Density Functionals
title Atoms in Generalized Orbital Configurations: Towards Atom-Dedicated Density Functionals
title_full Atoms in Generalized Orbital Configurations: Towards Atom-Dedicated Density Functionals
title_fullStr Atoms in Generalized Orbital Configurations: Towards Atom-Dedicated Density Functionals
title_full_unstemmed Atoms in Generalized Orbital Configurations: Towards Atom-Dedicated Density Functionals
title_short Atoms in Generalized Orbital Configurations: Towards Atom-Dedicated Density Functionals
title_sort atoms in generalized orbital configurations: towards atom-dedicated density functionals
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6929028/
https://www.ncbi.nlm.nih.gov/pubmed/31779138
http://dx.doi.org/10.3390/ijms20235943
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