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

Augusto GerolinJuri GrossiPaola Gori-Giorgi
Published in: Journal of chemical theory and computation (2020)
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.
Keyphrases
  • density functional theory
  • molecular dynamics
  • energy transfer