Calculus of Variations and Geometric Measure Theory

G. Friesecke - A. Gerolin - P. Gori-Giorgi

The strong-interaction limit of density functional theory

created by gerolin on 22 Feb 2022



Inserted: 22 feb 2022

Year: 2022

ArXiv: 2202.09760 PDF


This is a comprehensive review of the strong-interaction limit of density functional theory. It covers the derivation of the limiting strictly correlated electrons (SCE) functional from exact Hohenberg-Kohn DFT, basic aspects of SCE physics such as the nonlocal dependence of the SCE potential on the density, equivalent formulations and the mathematical interpretation as optimal transport with Coulomb cost, rigorous results (including exactly soluble cases), approximations, numerical methods, integration into Kohn-Sham DFT (KS SCE), and applications to molecular systems, an example being that KS SCE, unlike the local density approximation or generalized gradient approximations, dissociates $H_2$ correctly. We have made an effort to make this review accessible to a broad audience of physicists, chemists, and mathematicians.