Related papers: The virial theorem and exact properties of density…
We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…
The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…
We will discuss the key concepts in density functional theory (DFT), how it can be used to model experimental data, and consider how the synergy between DFT and experiment can give significant insights. The discussion will centre on the…
We present a generalization of the Debye-H\"uckel free-energy-density functional of simple fluids to the case of two-component systems with arbitrary interaction potentials. It allows one to obtain the two-component Debye-H\"uckel integral…
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…
Using a central limit theorem for arrays of interacting quantum systems, we give analytical expressions for the density of states and the partition function at finite temperature of such a system, which are valid in the limit of infinite…
A formulation of the density functional theory is constructed on the foundations of entropic inference. The theory is introduced as an application of maximum entropy for inhomogeneous fluids in thermal equilibrium. It is shown that entropic…
Fundamental thermodynamical concepts and a solid-state point defect elastic model are used to formulate a diffusivity-density scaling function for viscous liquids. It is proved in a straightforward manner that the scaling exponent…
A recently proposed linear-scaling scheme for density-functional pseudopotential calculations is described in detail. The method is based on a formulation of density functional theory in which the ground state energy is determined by…
The leading order "temperature" of a dense two dimensional granular material fluidised by external vibrations is determined. An asymptotic solution is obtained where the particles are considered to be elastic in the leading approximation.…
A novel energy minimization formulation of electrostatics that allows computation of the electrostatic energy and forces to any desired accuracy in a system with arbitrary dielectric properties is presented. An integral equation for the…
A geometry-based density functional theory is presented for mixtures of hard spheres, hard needles and hard platelets; both the needles and the platelets are taken to be of vanishing thickness. Geometrical weight functions that are…
We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
A new method to extract the density of partition function zeroes (a continuous function) from their distribution for finite lattices (a discrete data set) is presented. This allows direct determination of the order and strength of phase…
A gradient dependent formula is derived for the spinless one-particle density-matrix operator z from the differential virial theorem. A gradient dependent formula is also derived for a spinless one-particle density-matrix operator that can…
In this paper the relationship between the density functional theory of freezing and phase field modeling is examined. More specifically a connection is made between the correlation functions that enter density functional theory and the…
Viscoelasticity and related phenomena are of great importance in the study of mechanical properties of material especially, biological materials. Certain materials show some complex effects in mechanical tests, which cannot be described by…
Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…
Shearing with a finite shear rate a compressed granular system results in a region of grains flowing over a compact, static assembly. Perforce this region is dilated to a degree that depends on the shear rate, the loading pressure, gravity,…