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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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Detalles Bibliográficos
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
Descripción
Sumario:[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.