TY - JOUR
T1 - Kinetic Correlation Functionals from the Entropic Regularization of the Strictly Correlated Electrons Problem
AU - Gerolin, Augusto
AU - Grossi, Juri
AU - Gori-Giorgi, Paola
PY - 2020/1/1
Y1 - 2020/1/1
N2 - 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.
AB - 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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U2 - 10.1021/acs.jctc.9b01133
DO - 10.1021/acs.jctc.9b01133
M3 - Article
C2 - 31855421
AN - SCOPUS:85077795220
SN - 1549-9618
VL - 16
SP - 488
EP - 498
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 1
ER -
