Constrained overdamped Langevin dynamics for symmetric multimarginal optimal transportation

Abstract

The Strictly Correlated Electrons (SCE) limit of the Levy–Lieb functional in Density Functional Theory (DFT) gives rise to a symmetric multi-marginal optimal transport problem with Coulomb cost, where the number of marginal laws is equal to the number of electrons in the system, which can be very large in relevant applications. In this work, we design a numerical method, built upon constrained overdamped Langevin processes to solve Moment Constrained Optimal Transport (MCOT) relaxations (introduced in [A. Alfonsi, R. Coyaud, V. Ehrlacher and D. Lombardi, Approximation of optimal transport problems with marginal moments constraints, Math. Comp. 90 (2021) 689–737; C. Villani, Optimal Transport: Old and New (Springer Science & Business Media, 2008)]) of symmetric multi-marginal optimal transport problems with Coulomb cost. Some minimizers of such relaxations can be written as discrete measures charging a low number of points belonging to a space whose dimension, in the symmetrical case, scales linearly with the number of marginal laws. We leverage the sparsity of those minimizers in the design of the numerical method and prove that there is no strict local minimizer to the resulting problem. We illustrate the performance of the proposed method by numerical examples which solves MCOT relaxations of 3D systems with up to 100 electrons.