Related papers: A Classical Density-Functional Theory for Describi…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
An overview of several recent developments in density functional theory for classical inhomogeneous liquids is given. We show how Levy's constrained search method can be used to derive the variational principle that underlies density…
The phenomenon of electrowetting, i.e., the dependence of the macroscopic contact angle of a fluid on the electrostatic potential of the substrate, is analyzed in terms of the density functional theory of wetting. It is shown that…
The advent of the Hohenberg-Kohn theorem in 1964, its extension to finite-T, Kohn-Sham theory, and relativistic extensions provide the well-established formalism of density-functional theory (DFT). This theory enables the calculation of all…
By using the Rosenfeld density functional we determine the number density profiles of both components of binary hard-sphere fluids close to a planar hard wall as well as the corresponding excess coverage and surface tension. The comparison…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
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…
We present a scheme for investigating arbitrary thermal observables in spatially inhomogeneous equilibrium many-body systems. Extending the grand canonical ensemble yields any given observable as an explicit hyper-density functional.…
We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…
Density functional theory for a simple model of dendrimers is proposed. The theory is based on fundamental measure theory which accounts for the hard-sphere repulsion of the segments and on the Wertheim first-order perturbation theory for…
We present a new method for studying equilibrium properties of interacting fluids in an arbitrary external field. The fluid is composed of monodisperse spherical particles with hard-core repulsion and additional interactions of arbitrary…
This study employs classical Density Functional Theory (cDFT) to investigate the adsorption isotherms and structural information of H2 and CH4 fluids inside MOF-5. The results indicate that the adsorption of both fluids is highly dependent…
Structural and thermodynamic properties of ionic fluids are related to those of a simpler ``mimic'' system with short ranged intermolecular interactions in a spatially varying effective field by use of Local Molecular Field (LMF) theory,…
We study fluids of hard rods in the vicinity of hard spherical and cylindrical surfaces at densities below the isotropic-nematic transition. The Onsager second virial approximation is applied, which is known to yield exact results for the…
This work is concerned with a simple model for a polar fluid, a Gaussian field model based on the excess density and on the polarization. It is a convenient framework to implement the dielectric properties of correlated liquids that stem…
Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been…
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…
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…
We use the classical version of the density-functional theory in the weighted-density approximation to build up the entire phase diagram and the interface structure of a two-dimensional lattice-gas model which is known, from previous…
This article presents a detailed analysis of an undergraduate physics laboratory experiment designed to determine the density of water using fundamental measurement techniques and data analysis methods. The experimental setup consists of a…