Related papers: Properties of patchy colloidal particles close to …

We present an extension of the density-functional theory (DFT) formalism for lattice gases to systems with internal degrees of freedom. In order to test approximations commonly used in DFT approaches, we investigate the statics and dynamics…

It is possible in principle to probe the many--atom potential surface using density functional theory (DFT). This will allow us to apply DFT to the Hamiltonian formulation of atomic motion in monatomic liquids [\textit{Phys. Rev. E} {\bf…

First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…

The glass transition of a hard sphere system is investigated within the framework of the density functional theory (DFT). Molecular dynamics (MD) simulations are performed to study dynamical behavior of the system on the one hand and to…

We perform large-scale Quantum Monte Carlo (QMC) simulations for strongly interacting bosons in a 2D optical lattice trap, and confirm an excellent agreement with the benchmarking in-situ density measurements by the Chicago group [1]. We…

In this paper we apply the lattice-Boltzmann method and an extension to particle suspensions as introduced by Ladd et al. to study transport phenomena and structuring effects of particles suspended in a fluid near sheared solid walls. We…

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…

We present a detailed study of the energetics of water clusters (H$_2$O)$_n$ with $n \le 6$, comparing diffusion Monte Carlo (DMC) and approximate density functional theory (DFT) with well converged coupled-cluster benchmarks. We use the…

We present a scaled particle density functional study of two-dimensional binary mixtures of hard convex particles with one or both species being ellipses. In particular, we divide our study into two parts. The first part is devoted to the…

We examine sedimentation density profiles of star polymer solutions as an example of colloidal systems in sedimentation equilibrium which exhibit reentrant melting in their bulk phase diagram. Phase transitions between a fluid and a fluid…

This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed…

Using classical density functional theory (DFT) we calculate the density profile $\rho({\mathbf r})$ and local compressibility $\chi({\mathbf r})$ of a simple liquid solvent in which a pair of blocks with (microscopic) rectangular…

The properties of the coexisting bulk gas and liquid phases of a polydisperse fluid depend not only on the prevailing temperature, but also on the overall parent density. As a result, a polydisperse fluid near a wall will exhibit…

We report a Monte Carlo simulation of deposition of magnetic particles on a one-dimensional substrate. Incoming particles interact with those that are already part of the deposit via a dipole-dipole potential. The strength of the dipolar…

Interfacial properties of colloid--polymer mixtures are examined within an effective one--component representation, where the polymer degrees of freedom are traced out, leaving a fluid of colloidal particles interacting via polymer--induced…

The equilibrium density profiles in a classical multicomponent plasma near a hard wall made with a dielectric material characterized by a relative dielectric constant $\ew$ are studied from the first Born-Green-Yvon equation combined with…

We present a quantitative comparison between extensive Monte Carlo simulations and self-consistent field calculations on the phase diagram and wetting behavior of a symmetric, binary (AB) polymer blend confined into a film. The flat walls…

The stochastic density functional theory (sDFT) has exhibited advantages over the standard Kohn-Sham DFT method and has become an attractive approach for large-scale electronic structure calculations. The sDFT method avoids the expensive…

We consider fluid adsorption near a rectangular edge of a solid substrate that interacts with the fluid atoms via long range (dispersion) forces. The curved geometry of the liquid-vapour interface dictates that the local height of the…

We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with…