Calculus of Variations and Geometric Measure Theory

A. Gerolin - J. Grossi - P. Gori-Giorgi

Kinetic correlation functionals from the entropic regularisation of the strictly-correlated electrons problem

created by gerolin on 05 Dec 2019
modified on 31 May 2020


Published Paper

Inserted: 5 dec 2019
Last Updated: 31 may 2020

Journal: J. Chem. Theory Comput.
Volume: 16
Number: 1
Pages: 488–498
Year: 2020

ArXiv: 1911.05818 PDF


We investigate whether the entropic regularisation of the strictly-correlated-electrons problem can be used to build approximations for the kinetic correlation energy functional at large coupling strengths and, more generally, to gain new insight in the problem of describing and understanding strong correlation within Density Functional Theory.