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Kinetic Correlation Functionals from the Entropic Regularization of the Strictly Correlated Electrons Problem
[Image: see text] In this work, we study the entropic regularization of the strictly correlated electrons formalism, discussing the implications for density functional theory and establishing a link with earlier works on quantum kinetic energy and classical entropy. We carry out a very preliminary i...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American
Chemical Society
2019
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6964418/ https://www.ncbi.nlm.nih.gov/pubmed/31855421 http://dx.doi.org/10.1021/acs.jctc.9b01133 |
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author | Gerolin, Augusto Grossi, Juri Gori-Giorgi, Paola |
author_facet | Gerolin, Augusto Grossi, Juri Gori-Giorgi, Paola |
author_sort | Gerolin, Augusto |
collection | PubMed |
description | [Image: see text] In this work, we study the entropic regularization of the strictly correlated electrons formalism, discussing the implications for density functional theory and establishing a link with earlier works on quantum kinetic energy and classical entropy. We carry out a very preliminary investigation (using simplified models) on the use of the solution of the entropic regularized problem to build approximations for the kinetic correlation functional at large coupling strengths. We also analyze lower and upper bounds to the Hohenberg–Kohn functional using the entropic regularized strictly correlated electrons problem. |
format | Online Article Text |
id | pubmed-6964418 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | American
Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-69644182020-01-17 Kinetic Correlation Functionals from the Entropic Regularization of the Strictly Correlated Electrons Problem Gerolin, Augusto Grossi, Juri Gori-Giorgi, Paola J Chem Theory Comput [Image: see text] In this work, we study the entropic regularization of the strictly correlated electrons formalism, discussing the implications for density functional theory and establishing a link with earlier works on quantum kinetic energy and classical entropy. We carry out a very preliminary investigation (using simplified models) on the use of the solution of the entropic regularized problem to build approximations for the kinetic correlation functional at large coupling strengths. We also analyze lower and upper bounds to the Hohenberg–Kohn functional using the entropic regularized strictly correlated electrons problem. American Chemical Society 2019-12-19 2020-01-14 /pmc/articles/PMC6964418/ /pubmed/31855421 http://dx.doi.org/10.1021/acs.jctc.9b01133 Text en Copyright © 2019 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 | Gerolin, Augusto Grossi, Juri Gori-Giorgi, Paola Kinetic Correlation Functionals from the Entropic Regularization of the Strictly Correlated Electrons Problem |
title | Kinetic Correlation Functionals from the Entropic
Regularization of the Strictly Correlated Electrons Problem |
title_full | Kinetic Correlation Functionals from the Entropic
Regularization of the Strictly Correlated Electrons Problem |
title_fullStr | Kinetic Correlation Functionals from the Entropic
Regularization of the Strictly Correlated Electrons Problem |
title_full_unstemmed | Kinetic Correlation Functionals from the Entropic
Regularization of the Strictly Correlated Electrons Problem |
title_short | Kinetic Correlation Functionals from the Entropic
Regularization of the Strictly Correlated Electrons Problem |
title_sort | kinetic correlation functionals from the entropic
regularization of the strictly correlated electrons problem |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6964418/ https://www.ncbi.nlm.nih.gov/pubmed/31855421 http://dx.doi.org/10.1021/acs.jctc.9b01133 |
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