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In the one-dimensional periodic potential case, we formulate the condition of Bloch periodicity for the reduced action by using the relation between the wave function and the reduced action established in the context of the equivalence…
Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range…
The Zygmund vector field maximal function conjecture is a long-standing open problem. This paper establishes a new boundedness criterion that significantly weakens the existing conditions in the literature. Specifically, the required decay…
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…
We study the approximation of arbitrary distributions $P$ on $d$-dimensional space by distributions with log-concave density. Approximation means minimizing a Kullback--Leibler-type functional. We show that such an approximation exists if…
We develop a method that can constrain any local exchange-correlation potential to preserve ba-sic exact conditions. Using the method of Lagrange multipliers, we calculate for each set of given Kohn-Sham orbitals, a constraint-preserving…
A detailed convex analysis-based formulation of density-functional theory for periodic systems in arbitrary dimensions is presented. The electron-electron interaction is taken to be of Yukawa type, harmonising with underlying function…
Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed i-DMFT method promises near configuration-interaction…
The non-uniform (or inhomogeneous) electron gas has received much attention in many-body quantum mechanics and quantum chemistry in the early days of density functional theory, mainly as a theoretical device to construct gradient…
We study two conjectures posed in the analysis of Boolean functions $f : \{-1, 1\}^n \to \{-1, 1\}$, in both of which, the Majority function plays a central role: the "Majority is Least Stable" (Benjamini et al., 1999) and the…
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…
We introduce a short-range correlation density functional defined with respect to a multi-determinantal reference which is meant to be used in a multi-determinantal extension of the Kohn-Sham scheme of density functional theory based on a…
The paper studies the rate of convergence of the weak Euler approximation for solutions to SDEs driven by Levy processes, with Hoelder-continuous coefficients. It investigates the dependence of the rate on the regularity of coefficients and…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
We consider the well-known Lieb-Liniger (LL) model for $N$ bosons interacting pairwise on the line via the $\delta$-potential in the mean-field scaling regime. Assuming suitable asymptotic factorization of the initial wave functions and…
We study the electron-energy loss spectra of strongly correlated electronic systems doped away from half-filling using dynamical mean-field theory ($d=\infty$). The formalism can be used to study the loss spectra in the optical (${\bf…
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…
In this paper, we derived Lorentz covariant quantum Liouville equation for the density operator which describes the relativistic quantum information processing from Tomonaga-Schwinger equation and an exact formal solution for the…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…