Related papers: Polydisperse hard spheres at a hard wall
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the basic variable is the set of spherically averaged densities…
We describe a test particle approach based on dynamical density functional theory (DDFT) for studying the correlated time evolution of the particles that constitute a fluid. Our theory provides a means of calculating the van Hove…
We experimentally study the behavior of a particle slightly denser than the surrounding liquid in solid body rotating flow. Earlier work revealed that a heavy particle has an unstable equilibrium point in unbounded rotation flows. In the…
Using event-driven molecular dynamics simulations, we quantify how the self diffusivity of confined hard-sphere fluids depends on the nature of the confining boundaries. We explore systems with featureless confining boundaries that treat…
Coarse-grained spin density functional theory (SDFT) is a version of SDFT which works with number/spin densities specified to a limited resolution --- averages over cells of a regular spatial partition --- and external potentials constant…
In this study, we formulate a density functional theory (DFT) for systems of labeled particles, considering a two-dimensional bead-spring lattice with a magnetic dipole on every bead as a model for ferrogels. On the one hand, DFT has been…
The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…
A quantum Monte Carlo simulation of a system of hard rods in one dimension is presented and discussed. The calculation is exact since the analytical form of the wavefunction is known, and is in excellent agreement with predictions obtained…
Stepped well-ordered semiconductor surfaces are important as nanotemplates for the fabrication of one-dimensional nanostructures which are candidates of intriguing electronic properties. Therefore a detailed understanding of the underlying…
We explore the effect of steric interaction on the ionic density distribution near a charged hard wall. For weakly charged walls, small particles, and monovalent ions the mean-field Poisson-Boltzmann equation provides an excellent…
Radiation efficiencies of modal current densities distributed on a spherical shell are evaluated in terms of dissipation factor. The presented approach is rigorous, yet simple and straightforward, leading to closed-form expressions. The…
Given a weighted graph $G=(V,E,w)$, a partition of $V$ is $\Delta$-bounded if the diameter of each cluster is bounded by $\Delta$. A distribution over $\Delta$-bounded partitions is a $\beta$-padded decomposition if every ball of radius…
We study numerically the influence of confinement on the solid fraction and on the structure of three-dimensional random close packed (RCP) granular materials subject to gravity. The effects of grain shape (spherical or polyhedral),…
Here we a present a density functional theory study of pentacene ultra-thin films on flat [(111)] and vicinal [(455)] Au surfaces. We have performed crystal and electronic structure calculations by using PBE and optB86b-vdW functionals and…
The density relaxation phenomenon is modeled using both Monte Carlo and dissipative MD simulations to investigate the effects of regular taps applied to a vessel having a planar floor filled with monodisperse spheres. Results suggest the…
In this paper a relative number density parameter, called the neighborhood function, is introduced so that the crowded nature of the neighborhood of individual sources can be described. With this parameter one can determine the probability…
Based on density-functional theory we analyze the full phase diagram, the occurrence of long-ranged orientational order, and the structural properties of dipolar fluids. As a model system we consider the Stockmayer fluid that consists of…
Monte Carlo computer simulations are used to study transient cavities and the solvation of hard-spheroid solutes in dipolar hard sphere solvents. The probability distribution of spheroidal cavities in the solvent is shown to be well…
Spatial distributions of heavy particles suspended in an incompressible isotropic and homogeneous turbulent flow are investigated by means of high resolution direct numerical simulations. In the dissipative range, it is shown that particles…