Related papers: Variational Principle of Classical Density Functio…
An equilibrium theory of classical fluids based on the space distribution among the particles is derived in the framework of the energy minimization method. This study is motivated by current difficulties of evaluation of optical properties…
In this review we provide a rigorous and self-contained presentation of one-body reduced density-matrix (1RDM) functional theory. We do so for the case of a finite basis set, where density-functional theory (DFT) implicitly becomes a 1RDM…
We investigate when Taylor expansions can be used to prove the Runge-Gross Theorem, which is at the foundation of Time-Dependent Density Functional Theory (TDDFT). We start with a general analysis of the conditions for the Runge-Gross…
Efficiency of search for randomly distributed targets is a prominent problem in many branches of the sciences. For the stochastic process of L\'evy walks, a specific range of optimal efficiencies was suggested under variation of search…
We study structural relaxation of colloidal hard spheres undergoing Brownian motion using dynamical density functional theory. Contrary to the partial linearization route [Stopper {\em et al.}, Phys. Rev. E {\bf 92}, 022151 (2015)] which…
We investigate multiscale Gibbs measures from a variational and probabilistic viewpoint, focusing on the structural asymmetry among conditional entropies that characterizes their construction. We show how this asymmetry emerges both from…
The key questions of uniqueness and existence in time-dependent density functional theory are usually formulated only for potentials and densities that are analytic in time. Simple examples, standard in quantum mechanics, lead however to…
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 Hubbard model is investigated in the framework of lattice density functional theory (LDFT). The single-particle density matrix $\gamma_{ij}$ with respect the lattice sites is considered as the basic variable of the many-body problem. A…
The classical Gaussian concentration inequality for Lipschitz functions is adapted to a setting where the classical assumptions (i.e. Lipschitz and Gaussian) are not met. The theory is more direct than much of the existing theory designed…
An important line of research is the investigation of the laws of random variables known as Dirichlet means as discussed in Cifarelli and Regazzini(1990). However there is not much information on inter-relationships between different…
When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In…
In special relativity the mathematical expressions, defining physical observables as the momentum, the energy etc, emerge as one parameter (light speed) continuous deformations of the corresponding ones of the classical physics. Here, we…
The lack-of-fit statistical reduction, developed and formulated first by Bruce Turkington, is a general method taking Liouville equation for probability density (detailed level) and transforming it to reduced dynamics of projected…
A novel principle is presented which allows for the proof of bounded weak solutions to a class of physically relevant, strongly coupled parabolic systems exhibiting a formal gradient-flow structure. The main feature of these systems is that…
The Runge-Gross [E. Runge, and E. K. U. Gross, Phys. Rev. Lett., 52, 997 (1984)] action functional of time-dependent density-functional theory leads to a well-known causality paradox, i.e., a perturbation of the electronic density in the…
Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…
In this article we generalize the classical Edgeworth expansion for the probability density function (PDF) of sums of a finite number of symmetric independent identically distributed random variables with a finite variance to sums of…
Force fields are usually formulated directly in nuclear configuration space, whereas density functional theory is naturally formulated in terms of external potentials, densities, and variational duality. We show that exact force fields are…