Related papers: Pair Distribution Function of a Square-Well Fluid
The correlation between electrons in different quantum wires is expected to affect the electronic properties of quantum electron-electron biwire systems. Here, we use the variational Monte Carlo method to study the ground-state properties…
Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…
A method for determining the ground state of a planar interacting many-electron system in a magnetic field perpendicular to the plane is described. The ground state wave-function is expressed as a linear combination of a set of basis…
We present an extensive comparative study of ground-state densities and pair distribution functions for electrons confined in two-dimensional parabolic quantum dots over a broad range of coupling strength and electron number. We first use…
Two related approaches, one fairly recent [A. Trokhymchuk et al., J. Chem. Phys. 123, 024501 (2005)] and the other one introduced fifteen years ago [S. B. Yuste and A. Santos, Phys. Rev. A 43, 5418 (1991)], for the derivation of analytical…
We calculate ground-state energies and densities of a helium atom confined in an impenetrable spherical box within density functional theory. These calculations are performed by variationally solving Kohn-Sham equation with the ground-state…
For interacting electrons in solids, Heisenberg's equation is used to calculate the distribution in energy of transitions induced by adding an electron to an atomic-like spin orbital. This is the projected density of transitions which…
The chemical potentials of multicomponent fluids are derived in terms of the pair correlation functions for arbitrary number of components, interaction potentials, and dimensionality. The formally exact result is particularized to…
The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…
In this report the radial distribution functions (RDFs) of liquid water are calculated on the basis of the classical density functional theory combined with the reference interaction site model for molecular liquids. The bridge functions,…
Different steps leading to the new functional for pairing based on natural orbitals and occupancies proposed in ref. [D. Lacroix and G. Hupin, arXiv:1003.2860] are carefully analyzed. Properties of quasi-particle states projected onto good…
We calculated the spatial distribution of reduced density and pair distribution function (PDF) of solvent hard spheres near a solute using three-dimensional Ornstein-Zernike (OZ) equations coupled with closures in which Percus-Yevick (PY)…
The depletion force and depletion potential between two in principle unequal "big" hard spheres embedded in a multicomponent mixture of "small" hard spheres are computed using the Rational Function Approximation method for the structural…
Using liquid integral equation theory, we calculate the pair correlations of particles that interact via a smooth repulsive pair potential in d = 4 spatial dimensions. We discuss the performance of different closures for the…
The binding energies of two-dimensional clusters (puddles) of $^4$He are calculated in the framework of the diffusion Monte Carlo method. The results are very well fitted by a mass formula in powers of $x=N^{-1/2}$, where $N$ is the number…
A simple model of estimating the radial distribution function of an imperfect Bose gas in the ground state is presented. The model is based on integro-differential equations derived by considering the space boson distribution in an external…
A many-body wave function is approximated by a product of two functions: the wave function $\phi$ depending on the particle coordinates and the function $\chi$ depending only on the value of interparticle interaction potential. For the…
Pair distributions of fluids confined between two surfaces at close distance are of fundamental importance for a variety of physical, chemical, and biological phenomena, such as interactions between macromolecules in solution, surface…
The direct correlation function and the (static) structure factor for a seven-dimensional hard-sphere fluid are considered. Analytical results for these quantities are derived within the Percus-Yevick theory
The structural properties of liquid GeSe$_2$ are studied by using first-principles molecular dynamics in conjuncton with the Becke, Lee, Yang and Parr (BLYP) generalized gradient approximation for the exchange and correlation energy. The…