The most challenging scenario for Kohn-Sham density-functional theory, that is, when the electrons move relatively slowly trying to avoid each other as much as possible because of their repulsion (strong-interaction limit), is reformulated here as an optimal transport (or mass transportation theory) problem, a well-established field of mathematics and economics. In practice, we show that to solve the problem of finding the minimum possible internal repulsion energy for N electrons in a given density ρ(r) is equivalent to find the optimal way of transporting N − 1 times the density ρ into itself, with the cost function given by the Coulomb repulsion. We use this link to set the strong-interaction limit of density-functional theory on firm ground and to discuss the potential practical aspects of this reformulation.
Abstract. We study a multimarginal optimal transportation problem in one dimension. For a symmetric, repulsive cost function, we show that given a minimizing transport plan, its symmetrization is induced by a cyclical map, and that the symmetric optimal plan is unique. The class of costs that we consider includes, in particular, the Coulomb cost, whose optimal transport problem is strictly related to the strong interaction limit of Density Functional Theory. In this last setting, our result justifies some qualitative properties of the potentials observed in numerical experiments.
We consider the nonlinear optimal transportation problem of minimizing the cost functional C ∞ (λ) = λ-ess sup (x,y)∈Ω 2 |y − x| in the set of probability measures on Ω 2 having prescribed marginals. This corresponds to the question of characterizing the measures that realize the innite Wasserstein distance. We establish the existence of local solutions and characterize this class with the aid of an adequate version of cyclical monotonicity. Moreover, under natural assumptions, we show that local solutions are induced by transport maps.
We first consider the Monge problem in a convex bounded subset of R d. The cost is given by a general norm, and we prove the existence of an optimal transport map under the classical assumption that the first marginal is absolutely continuous with respect to the Lebesgue measure. In the final part of the paper we show how to extend this existence result to a general open subset of R d .
We present some progress in the direction of determining the semiclassical limit of the Hoenberg-Kohn universal functional in Density Functional Theory for Coulomb systems. In particular we give a proof of the fact that for Bosonic systems with an arbitrary number of particles the limit is the multimarginal optimal transport problem with Coulomb cost and that the same holds for Fermionic systems with 2 or 3 particles. Comparisons with previous results are reported . The approach is based on some techniques from the optimal transportation theory.
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