Related papers: Coordinates, modes and maps for the density functi…
The differential systems satisfied by orthogonal polynomials with arbitrary semiclassical measures supported on contours in the complex plane are derived, as well as the compatible systems of deformation equations obtained from varying such…
It is shown here that Kohn-Sham equations cannot be derived from Hohenberg-Kohn theory without an additional postulate. Assuming that a functional derivative with respect to total electron density exists leads in general to a theory…
The Hohenberg-Kohn theorem plays a fundamental role in density functional theory, which has become a basic tool for the study of electronic structure of matter. In this article, we study the Hohenberg-Kohn theorem for a class of external…
Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven. In…
In the present work, we employ exact diagonalization for model systems on a real-space lattice to explicitly construct the exact density-to-potential and for the first time the exact density-to-wavefunction map that underly the…
The Hohenberg-Kohn (HK) theorem -- the bedrock of density functional theory (DFT) -- establishes a universal map from the external potential to the energy. It also relates the electron density and atomic forces to the variation of the…
A new orthogonal decomposition for bivariate probability densities embedded in Bayes Hilbert spaces is derived. It allows one to represent a density into independent and interactive parts, the former being built as the product of revised…
We derive a representation formula for harmonic polynomials and Laurent polynomials in terms of densities of the double-layer potential on bounded piecewise smooth and simply connected domains. From this result, we obtain a method for the…
We describe how density-functional theory, well-known for its many uses in ab initio calculations of electronic structure, can be used to study the ground state of inhomogeneous model Hamiltonians. The basic ideas and concepts are discussed…
Orthogonal polynomials on quadratic curves in the plane are studied. These include orthogonal polynomials on ellipses, parabolas, hyperbolas, and two lines. For an integral with respect to an appropriate weight function defined on any…
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…
Non-polynomial growth harmonic maps from the complex plane to the hyperbolic space are studied. Some non-surjectivity results are obtained. Moreover, images of such harmonic maps are investigated with reference to their Hopf differentials.
We present a method to compute high-order derivatives of the total energy which can be used in the framework of density functional theory. We provide a proof of the $2n+1$ theorem for a general class of energy functionals in which the…
We introduce two explicit examples of polynomials orthogonal on the unit circle. Moments and the reflection coefficients are expressed in terms of Jacobi elliptic functions. We find explicit expression for these polynomials in terms of a…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…
The solution of complex many-body lattice models can often be found by defining an energy functional of the relevant density of the problem. For instance, in the case of the Hubbard model the spin-resolved site occupation is enough to…
A number of fundamental quantities in statistical signal processing and information theory can be expressed as integral functions of two probability density functions. Such quantities are called density functionals as they map density…
We generate random functions locally via a novel generalization of Dyson Brownian motion, such that the functions are in a desired differentiability class, while ensuring that the Hessian is a member of the Gaussian orthogonal ensemble…
Bayes spaces were initially designed to provide a geometric framework for the modeling and analysis of distributional data. It has recently come to light that this methodology can be exploited to provide an orthogonal decomposition of…