Coulomb Cost Research Articles

An External Dual Charge Approach to the Multimarginal Optimal Transport with Coulomb Cost

In this paper, we study the multimarginal optimal transport with Coulomb cost, also known in the physics literature as the Strictly-Correlated Electrons functional. We prove that the dual Kantorovich potential is an electrostatic potential induced by an external charge density, which we call the dual charge. We study its properties and use it to discretize the potential in one and three space dimensions.

A Global Optimization Approach for Multimarginal Optimal Transport Problems with Coulomb Cost

In this work, we construct a novel numerical method for solving the multi-marginal optimal transport problems with Coulomb cost. This type of optimal transport problems arises in quantum physics and plays an important role in understanding the strongly correlated quantum systems. With a Monge-like ansatz, the orginal high-dimensional problems are transferred into mathematical programmings with generalized complementarity constraints, and thus the curse of dimensionality is surmounted. However, the latter ones are themselves hard to deal with from both theoretical and practical perspective. Moreover in the presence of nonconvexity, brute-force searching for global solutions becomes prohibitive as the problem size grows large. To this end, we propose a global optimization approach for solving the nonconvex optimization problems, by exploiting an efficient proximal block coordinate descent local solver and an initialization subroutine based on hierarchical grid refinements. We provide numerical simulations on some typical physical systems to show the efficiency of our approach. The results match well with both theoretical predictions and physical intuitions, and give the first visualization of optimal transport maps for some two dimensional systems.

Constrained overdamped Langevin dynamics for symmetric multimarginal optimal transportation

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.

On deterministic solutions for multi-marginal optimal transport with Coulomb cost

<p style='text-indent:20px;'>In this paper we study the three-marginal optimal mass transportation problem for the Coulomb cost on the plane <inline-formula><tex-math id="M1">\begin{document}$ \mathbb R^2 $\end{document}</tex-math></inline-formula>. The key question is the optimality of the so-called Seidl map, first disproved by Colombo and Stra. We generalize the partial positive result obtained by Colombo and Stra and give a necessary and sufficient condition for the radial Coulomb cost to coincide with a much simpler cost that corresponds to the situation where all three particles are aligned. Moreover, we produce an infinite class of regular counterexamples to the optimality of this family of maps.</p>

On c-cyclical monotonicity for optimal transport problem with Coulomb cost

AbstractIt is proved that c-cyclical monotonicity is a sufficient condition for optimality in the multi-marginal optimal transport problem with Coulomb repulsive cost. The notion of c-splitting set and some mild regularity property are the tools. The result may be extended to Coulomb like costs.

Smoothing of Transport Plans with Fixed Marginals and Rigorous Semiclassical Limit of the Hohenberg–Kohn Functional

We prove rigorously that the exact N-electron Hohenberg-Kohn density functional converges in the strongly interacting limit to the strictly correlated electrons (SCE) functional, and that the absolute value squared of the associated constrained-search wavefunction tends weakly in the sense of probability measures to a minimizer of the multi-marginal optimal transport problem with Coulomb cost associated to the SCE functional. This extends our previous work for N=2 [CFK11]. The correct limit problem has been derived in the physics literature by Seidl [Se99] and Seidl, Gori-Giorgi and Savin [SGS07]; in these papers the lack of a rigorous proof was pointed out. We also give a mathematical counterexample to this type of result, by replacing the constraint of given one-body density -- an infinite-dimensional quadratic expression in the wavefunction -- by an infinite-dimensional quadratic expression in the wavefunction and its gradient. Connections with the Lawrentiev phenomenon in the calculus of variations are indicated.

Breaking the Curse of Dimension in Multi-Marginal Kantorovich Optimal Transport on Finite State Spaces

We present a new ansatz space for the general symmetric multi-marginal Kantorovich optimal transport problem on finite state spaces which reduces the number of unknowns from $\binom{N+\ell-1}{\ell-1}$ to $\ell\cdot(N+1)$, where $\ell$ is the number of marginal states and $N$ the number of marginals. The new ansatz space is a careful low-dimensional enlargement of the Monge class, which corresponds to $\ell\cdot(N-1)$ unknowns, and cures the insufficiency of the Monge ansatz; i.e., we show that the Kantorovich problem always admits a minimizer in the enlarged class, for arbitrary cost functions. Our results apply, in particular, to the discretization of multi-marginal optimal transport with Coulomb cost in three dimensions, which has received much recent interest due to its emergence as the strongly correlated limit of Hohenberg--Kohn density functional theory. In this context $N$ corresponds to the number of particles, motivating the interest in large $N$.

Optimal transport with Coulomb cost and the semiclassical limit of density functional theory

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.

Continuity and Estimates for Multimarginal Optimal Transportation Problems with Singular Costs

We consider some repulsive multimarginal optimal transportation problems which include, as a particular case, the Coulomb cost. We prove a regularity property of the minimizers (optimal transportation plan) from which we deduce existence and some basic regularity of a maximizer for the dual problem (Kantorovich potential). This is then applied to obtain some estimates of the cost and to the study of continuity properties.

Solutions to multi-marginal optimal transport problems concentrated on several graphs

We study solutions to the multi-marginal Monge–Kantorovich problem which are concentrated on several graphs over the first marginal. We first present two general conditions on the cost function which ensure, respectively, that any solution must concentrate on either finitely many or countably many graphs. We show that local differential conditions on the cost, known to imply local d -rectifiability of the solution, are sufficient to imply a local version of the first of our conditions. We exhibit two examples of cost functions satisfying our conditions, including the Coulomb cost from density functional theory in one dimension. We also prove a number of results relating to the uniqueness and extremality of optimal measures. These include a sufficient condition on a collection of graphs for any competitor in the Monge–Kantorovich problem concentrated on them to be extremal, and a general negative result, which shows that when the problem is symmetric with respect to permutations of the variables, uniqueness cannot occur except under very special circumstances.

Counterexamples in multimarginal optimal transport with Coulomb cost and spherically symmetric data

We disprove a conjecture in Density Functional Theory, relative to multimarginal optimal transport maps with Coulomb cost. In the case of spherically symmetric data, which model for instance Lithium and Beryllium atoms, we show that some special maps, introduced by Seidl, Gori-Giorgi and Savin are not always optimal in the corresponding transport problem. We also provide examples of maps satisfying optimality conditions for special classes of data.

Optimal transport with Coulomb cost. Approximation and duality

We revisit the duality theorem for multimarginal optimal transportation problems. In par- ticular, we focus on the Coulomb cost. We use a discrete approximation to prove equality of the extremal values and some careful estimates of the approximating sequence to prove existence of maximizers for the dual problem (Kantorovich's potentials). Finally we observe that the same strategy can be applied to a more general class of costs and that a classical results on the topic cannot be applied here.

Multimarginal Optimal Transport Maps for One–dimensional Repulsive Costs

AbstractWe 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.

Infinite-body optimal transport with Coulomb cost.

We introduce and analyze symmetric infinite-body optimal transport (OT) problems with cost function of pair potential form. We show that for a natural class of such costs, the optimizer is given by the independent product measure all of whose factors are given by the one-body marginal. This is in striking contrast to standard finite-body OT problems, in which the optimizers are typically highly correlated, as well as to infinite-body OT problems with Gangbo–Swiech cost. Moreover, by adapting a construction from the study of exchangeable processes in probability theory, we prove that the corresponding N-body OT problem is well approximated by the infinite-body problem. To our class belongs the Coulomb cost which arises in many-electron quantum mechanics. The optimal cost of the Coulombic N-body OT problem as a function of the one-body marginal density is known in the physics and quantum chemistry literature under the name SCE functional, and arises naturally as the semiclassical limit of the celebrated Hohenberg-Kohn functional. Our results imply that in the inhomogeneous high-density limit (i.e. Nrightarrow infty with arbitrary fixed inhomogeneity profile rho {/}N), the SCE functional converges to the mean field functional. We also present reformulations of the infinite-body and N-body OT problems as two-body OT problems with representability constraints.

Equality between Monge and Kantorovich multimarginal problems with Coulomb cost

A standard question arising in optimal transport theory is whether the Monge problem and the Kantorovich relaxation have the same infimum; the positive answer means that we can pass to the relaxed problem without loss of information. In the classical case with two marginals, this happens when the cost is positive, continuous, and possibly infinite and the first marginal has no atoms. We study a similar multimarginal symmetric problem, arising naturally in density functional theory, motivated by a recent paper by Buttazzo, De Pascale, and Gori Giorgi. The cost is the potential interaction between n charged particles (hence, it is symmetric, positive, continuous, and infinite whenever $$x_i=x_j$$ ), and the marginals are all equal with no atoms. We prove that also in this case, there is equality between the infimum in the cyclical Monge problem (the natural Monge problem in this context) and in the classical Kantorovich problem. This result is new even for 2 marginals, because we consider only transport maps which are involutions. The result is generalized to every symmetric continuous cost function on a Polish space.

Density Functional Theory and Optimal Transportation with Coulomb Cost

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.