We consider the Schrödinger operator −∆ + V (x) on H 1 0 (Ω), where Ω is a given domain of R d . Our goal is to study some optimization problems where an optimal potential V ≥ 0 has to be determined in some suitable admissible classes and for some suitable optimization criteria, like the energy or the Dirichlet eigenvalues.
We investigate a number of formal properties of the adiabatic strictly-correlated electrons (SCE) functional, relevant for time-dependent potentials and for kernels in linear response time-dependent density functional theory. Among the former, we focus on the compliance to constraints of exact many-body theories, such as the generalised translational invariance and the zero-force theorem. Within the latter, we derive an analytical expression for the adiabatic SCE Hartree exchange-correlation kernel in one dimensional systems, and we compute it numerically for a variety of model densities. We analyse the non-local features of this kernel, particularly the ones that are relevant in tackling problems where kernels derived from local or semi-local functionals are known to fail.
While in principle exact, Kohn-Sham density functional theory-the workhorse of computational chemistry-must rely on approximations for the exchange-correlation functional. Despite staggering successes, present-day approximations still struggle when the effects of electron-electron correlation play a prominent role. The limit in which the electronic Coulomb repulsion completely dominates the exchange-correlation functional offers a well-defined mathematical framework that provides insight for new approximations able to deal with strong correlation. In particular, the mathematical structure of this limit, which is now well-established thanks to its reformulation as an optimal transport problem, points to the use of very different ingredients (or features) with respect to the traditional ones used in present approximations. We focus on strategies to use these new ingredients to build approximations for computational chemistry and highlight future promising directions.
This paper exploit the equivalence between the Schrödinger Bridge problem (Léonard in J Funct Anal 262:1879–1920, 2012; Nelson in Phys Rev 150:1079, 1966; Schrödinger in Über die umkehrung der naturgesetze. Verlag Akademie der wissenschaften in kommission bei Walter de Gruyter u, Company, 1931) and the entropy penalized optimal transport (Cuturi in: Advances in neural information processing systems, pp 2292–2300, 2013; Galichon and Salanié in: Matching with trade-offs: revealed preferences over competing characteristics. CEPR discussion paper no. DP7858, 2010) in order to find a different approach to the duality, in the spirit of optimal transport. This approach results in a priori estimates which are consistent in the limit when the regularization parameter goes to zero. In particular, we find a new proof of the existence of maximizing entropic-potentials and therefore, the existence of a solution of the Schrödinger system. Our method extends also when we have more than two marginals: the main new result is the proof that the Sinkhorn algorithm converges even in the continuous multi-marginal case. This provides also an alternative proof of the convergence of the Sinkhorn algorithm in two marginals.
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