相关论文: Dissociating limit in Density Functional Theory wi…
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…
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…
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…
This paper intents to present the state of art and recent developments of the optimal transportation theory with many marginals for a class of repulsive cost functions. We introduce some aspects of the Density Functional Theory (DFT) from a…
We revisit the duality theorem for multimarginal optimal transportation problems. In particular, we focus on the Coulomb cost. We use a discrete approximation to prove equality of the extremal values and some careful estimates of the…
The strong-interaction limit of the Hohenberg-Kohn functional defines a multimarginal optimal transport problem with Coulomb cost. From physical arguments, the solution of this limit is expected to yield strictly-correlated particle…
We derive a master equation for the electron transport through molecular wires in the limit of strong Coulomb repulsion. This approach is applied to two typical situations: First, we study transport through an open conduction channel for…
Recent development of theoretical method for dissipative quantum transport have achieved notable progresses in the weak or strong electron-phonon coupling regime. However, a generalized theory for dissipative quantum transport at arbitrary…
In this paper, we study the multimarginal optimal transport with Coulomb cost, also known in the physics literature as the Strictly-Correlated Electrons (SCE) functional. We prove that the dual Kantorovich potential is an electrostatic…
In this paper, we study numerical discretizations to solve density functional models in the "strictly correlated electrons" (SCE) framework. Unlike previous studies our work is not restricted to radially symmetric densities. In the SCE…
We consider the dissociation limit for molecules of the type $X_2$ in the Kohn-Sham density functional theory setting, where $X$ can be any element with $N$ electrons. We prove that when the two atoms in the system are torn infinitely far…
We analyze a decomposition of the Coulomb electron-electron interaction into a long-range and a short-range part in the framework of density functional theory, deriving some scaling relations and the corresponding virial theorem. We study…
The electron-electron mutual Coulomb repulsion energy density functional satisfies an equation that links functionals and functional derivatives at N-electron and (N-1)-electron densities for densities determined from the same adiabatic…
This is a comprehensive review of the strong-interaction limit of density functional theory. It covers the derivation of the limiting strictly correlated electrons (SCE) functional from exact Hohenberg-Kohn DFT, basic aspects of SCE physics…
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…
We find an analytical expression for the conductance of a single electron transistor in the regime when temperature, level spacing, and charging energy of a grain are all of the same order. We consider the model of equidistant energy levels…
In this paper we extend the duality theory of the multi-marginal optimal transport problem for cost functions depending on a decreasing function of the distance (not necessarily bounded). This class of cost functions appears in the context…
A rigorous derivation of the density functional in the Hohenberg-Kohn theory is presented. With no assumption regarding the magnitude of the electric coupling constant $e^2$ (or correlation), this work provides a firm basis for…
We investigate the convergence rate of the optimal entropic cost $v_\varepsilon$ to the optimal transport cost as the noise parameter $\varepsilon \downarrow 0$. We show that for a large class of cost functions $c$ on $\mathbb{R}^d\times…
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…