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

Augusto Gerolin*, Juri Grossi, Paola Gori-Giorgi

*Corresponding author for this work

Research output: Contribution to JournalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)488-498
Number of pages11
JournalJournal of Chemical Theory and Computation
Volume16
Issue number1
Early online date19 Dec 2019
DOIs
Publication statusPublished - 1 Jan 2020

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