Related papers: Radial Distribution Function in a Two Dimensional …
In orbital-free density functional theory the kinetic potential (KP), the functional derivative of the kinetic energy density functional, appears in the Euler equation for the electron density and may be more amenable to simple…
Analytic approximations for the radial distribution function, the structure factor, and the equation of state of hard-core fluids in fractal dimension $d$ ($1 \leq d \leq 3$) are developed as heuristic interpolations from the knowledge of…
We investigate expansions for connectedness functions in the random connection model of continuum percolation in powers of the intensity. Precisely, we study the pair-connectedness and the direct-connectedness functions, related to each…
In classical density functional theory (DFT) the part of the Helmholtz free energy functional arising from attractive inter-particle interactions is often treated in a mean-field or van der Waals approximation. On the face of it, this is a…
Ray flow methods provide efficient tools for modelling wave energy transport in complex systems at high-frequencies. We compare two Petrov-Galerkin discretizations of a phase-space boundary integral model for stationary wave energy…
Self-diffusion and radial distribution functions are studied in a strongly confined Lennard-Jones fluid. Surprisingly, in the solid-liquid phase transition region, where the system exhibits dynamic coexistence, the self-diffusion constants…
We calculate the distribution function of the end--to--end distance of a semiflexible polymer with large bending rigidity. This quantity is directly observable in experiments on single semiflexible polymers (e.g., DNA, actin) and relevant…
The functional-renormalization-group aided density-functional theory (FRG-DFT) is applied to the two-dimensional homogeneous electron gas (2DHEG). The correlation energy of the 2DHEG is derived as a function of the Wigner-Seitz radius $…
This letter aims to derive the exact relativistic orbital-free kinetic energy density functional for one-particle nuclear systems in one-dimensional case. The kinetic energy is expressed as a functional of both vector and scalar densities.…
The structural properties of square-shoulder fluids are derived from the use of the rational function approximation method. The computation of both the radial distribution function and the static structure factor involves mostly analytical…
Steady-state pair correlations between inelastic granular beads in a vertically shaken, quasi two-dimensional cell can be mapped onto the particle correlations in a truly two-dimensional reference fluid in thermodynamic equilibrium. Using…
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…
Polymer self-consistent field theory techniques are used to derive quantum density functional theory without the use of the theorems of density functional theory. Instead, a free energy is obtained from a partition function that is…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
A general density-functional formalism using an extended variable-space is presented for classical fluids in the canonical ensemble (CE). An exact equation is derived that plays the role of the Ornstein-Zernike (OZ) equation in the grand…
Diffusion of particles in complex fluids and gels is difficult to describe and often lies beyond the scope of the classical Stokes-Einstein relation. One of the main lines of research over the past few decades has sought to relate…
The exact statistical-mechanical solution for the equilibrium properties, both thermodynamic and structural, of one-dimensional fluids of particles interacting via the triangle-well and the ramp potentials is worked out. In contrast to…
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…
The simplest bounded potential is that of penetrable spheres, which takes a positive finite value $\epsilon$ if the two spheres are overlapped, being 0 otherwise. In this paper we derive the cavity function to second order in density and…
Using the adiabatic connection, we formulate the free energy in terms of the correlation function of a fictitious system, $h_{\lambda}({\bf r},{\bf r}')$, where $\lambda$ determines the interaction strength. To obtain $h_{\lambda}({\bf…