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Density Functional Theory and Optimal Transportation with Coulomb Cost
Author(s) -
Cotar Codina,
Friesecke Gero,
Klüppelberg Claudia
Publication year - 2013
Publication title -
communications on pure and applied mathematics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.12
H-Index - 115
eISSN - 1097-0312
pISSN - 0010-3640
DOI - 10.1002/cpa.21437
Subject(s) - semiclassical physics , limit (mathematics) , uniqueness , density functional theory , mathematics , coulomb , electron , statistical physics , quantum mechanics , physics , mathematical analysis , quantum
We 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.