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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...

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Autores principales: Gerolin, Augusto, Grossi, Juri, Gori-Giorgi, Paola
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
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.
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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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