Density Functional Theory and Optimal Transportation with Coulomb Cost

Abstract

AbstractWe present here novel insight into exchange‐correlation functionals in density functional theory, based on the viewpoint of optimal transport. We show that in the case of two electrons and in the semiclassical limit, the exact exchange‐correlation functional reduces to a very interesting functional that depends on an optimal transport map T associated with a given density ρ. The limit problem has been suggested, on grounds of formal arguments, in the physics literature, but it appears that it has not hitherto been interpreted as an optimal transport problem. Since the above limit is strongly correlated, the limit functional yields insight into electron correlations. We prove the existence and uniqueness of such an optimal map for any number of electrons and each ρ and determine the map explicitly in the case when ρ is radially symmetric. © 2012 Wiley Periodicals, Inc.