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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American
Chemical Society
2018
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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. |
format | Online Article Text |
id | pubmed-6096453 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | American
Chemical Society |
record_format | MEDLINE/PubMed |
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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