Related papers: Optimal-transport formulation of electronic densit…
The Lieb-Oxford bound, a nontrivial inequality for the indirect part of the many-body Coulomb repulsion in an electronic system, plays an important role in the construction of approximations in density functional theory. Using the…
We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…
Density Functional Theory's Kohn-Sham (KS) potential emerges as the minimizing effective potential in an unconstrained variational scheme that does not involve fixing the unknown single-electron density. The physical content behind the…
We introduce a non-equilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
We develop a theory of thermal transport of weakly interacting electrons in quantum wires. Unlike higher-dimensional systems, a one-dimensional electron gas requires three-particle collisions for energy relaxation. The fastest relaxation is…
Density functional theory provides the most widespread framework for the realistic description of the electronic structure of solids, but the description of strongly-correlated systems has remained so far elusive. Here we consider a…
Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…
We introduce a new approach to density functional theory based on kinetic theory, showing that the Kohn-Sham equations can be derived as a macroscopic limit of a suitable Boltzmann kinetic equation in the limit of small mean free path…
Our goal in this paper is twofold. First, we characterize the class of pairwise interactions for which the Seidl conjecture on the structure of optimal plans for the symmetric multimarginal optimal transport problem with one-dimensional…
We study an optimal transport problem where, at some intermediate time, the mass is accelerated by either an external force field, or self-interacting. We obtain regularity of the velocity potential, intermediate density, and optimal…
Theoretical and experimental values to date for the resistances of single molecules commonly disagree by orders of magnitude. By reformulating the transport problem using boundary conditions suitable for correlated many-electron systems, we…
We compute electrical and thermal conductivities of hydrogen plasmas in the non-degenerate regime using Kohn-Sham Density Functional Theory (DFT) and an application of the Kubo-Greenwood response formula, and demonstrate that for thermal…
A curious behavior of electron correlation energy is explored. Namely, the correlation energy is the energy that tends to drive the system toward that of the uniform electron gas. As such, the energy assumes its maximum value when a…
Density functional approximations to the exchange-correlation energy of Kohn-Sham theory, such as the local density approximation and generalized gradient approximations, lack the well-known integer discontinuity, a feature that is critical…
The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…
The density functional theory is used to study the electronic structure of a quantum wire in a magnetic field. The Kohn-Sham equations are solved numerically for different values of electron densities and filling factors. The critical…
In this paper, we present a numerical method, based on iterative Bregman projections, to solve the optimal transport problem with Coulomb cost. This is related to the strong interaction limit of Density Functional Theory. The first idea is…
The gas of the interacted electrons is usually described within Kohn-Sham approximation by the set of Poisson and Schr\"{o}dinger equations with an effective potential for the single-particle wave functions. The solution of these equations…
A rigorous derivation of the density functional via the effective action in the Hohenberg-Kohn theory is outlined. Using the auxiliary field method, in which the electric coupling constant $e^2$ need not be small, we show that the loop…