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Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average

[Image: see text] Using the formalism of the conditional amplitude, we study the response part of the exchange–correlation potential in the strong-coupling limit of density functional theory, analyzing its peculiar features and comparing it with the response potential averaged over the coupling cons...

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Autores principales: Giarrusso, Sara, Vuckovic, Stefan, Gori-Giorgi, Paola
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6096453/
https://www.ncbi.nlm.nih.gov/pubmed/29906106
http://dx.doi.org/10.1021/acs.jctc.8b00386
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author Giarrusso, Sara
Vuckovic, Stefan
Gori-Giorgi, Paola
author_facet Giarrusso, Sara
Vuckovic, Stefan
Gori-Giorgi, Paola
author_sort Giarrusso, Sara
collection PubMed
description [Image: see text] Using the formalism of the conditional amplitude, we study the response part of the exchange–correlation potential in the strong-coupling limit of density functional theory, analyzing its peculiar features and comparing it with the response potential averaged over the coupling constant for small atoms and for the hydrogen molecule. We also use a simple one-dimensional model of a stretched heteronuclear molecule to derive exact properties of the response potential in the strong-coupling limit. The simplicity of the model allows us to unveil relevant features also of the exact Kohn–Sham potential and its different components, namely the appearance of a second peak in the correlation kinetic potential on the side of the most electronegative atom.
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spelling pubmed-60964532018-08-20 Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average Giarrusso, Sara Vuckovic, Stefan Gori-Giorgi, Paola J Chem Theory Comput [Image: see text] Using the formalism of the conditional amplitude, we study the response part of the exchange–correlation potential in the strong-coupling limit of density functional theory, analyzing its peculiar features and comparing it with the response potential averaged over the coupling constant for small atoms and for the hydrogen molecule. We also use a simple one-dimensional model of a stretched heteronuclear molecule to derive exact properties of the response potential in the strong-coupling limit. The simplicity of the model allows us to unveil relevant features also of the exact Kohn–Sham potential and its different components, namely the appearance of a second peak in the correlation kinetic potential on the side of the most electronegative atom. American Chemical Society 2018-06-15 2018-08-14 /pmc/articles/PMC6096453/ /pubmed/29906106 http://dx.doi.org/10.1021/acs.jctc.8b00386 Text en Copyright © 2018 American Chemical Society This is an open access article published under a Creative Commons Non-Commercial No Derivative Works (CC-BY-NC-ND) Attribution License (http://pubs.acs.org/page/policy/authorchoice_ccbyncnd_termsofuse.html) , which permits copying and redistribution of the article, and creation of adaptations, all for non-commercial purposes.
spellingShingle Giarrusso, Sara
Vuckovic, Stefan
Gori-Giorgi, Paola
Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average
title Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average
title_full Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average
title_fullStr Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average
title_full_unstemmed Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average
title_short Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average
title_sort response potential in the strong-interaction limit of density functional theory: analysis and comparison with the coupling-constant average
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6096453/
https://www.ncbi.nlm.nih.gov/pubmed/29906106
http://dx.doi.org/10.1021/acs.jctc.8b00386
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