Kinetic Correlation Functionals from the Entropic Regularization of the Strictly Correlated Electrons Problem

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 (usin...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2020-01, Vol.16 (1), p.488-498
Main Authors: Gerolin, Augusto, Grossi, Juri, Gori-Giorgi, Paola
Format: Article
Language:English
Subjects:
Density functional theory
Electrons
Kinetic energy
Regularization
Upper bounds
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Summary: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.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.9b01133