Related papers: Rosenfeld functional for non-additive hard spheres
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
The celebrated work of Onsager on hard particle systems, based on the truncated second order virial expansion, is valid at relatively low volume fractions for large aspect ratio particles. While it predicts the isotropic-nematic phase…
We analyze the density distribution and the adsorption of solvent hard spheres in an annular slit formed by two large solute spheres or a large solute and a wall at close distances by means of fundamental measure density functional theory,…
We study the theoretical phase behavior of an asymmetric binary mixture of hard spheres, of which the smaller component is monodisperse and the larger component is polydisperse. The interactions are modeled in terms of the second virial…
A method to obtain (approximate) analytical expressions for the radial distribution functions in a multicomponent mixture of additive hard spheres that was recently introduced is used to obtain the direct correlation functions and bridge…
In fundamental-measure theories the bulk excess free-energy density of a hard-sphere fluid mixture is assumed to depend on the partial number densities ${\rho_i}$ only through the four scaled-particle-theory variables ${\xi_\alpha}$, i.e.,…
Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment…
We give a variational formulation of classical statistical mechanics where the one-body density and the local entropy distribution constitute the trial fields. Using Levy's constrained search method it is shown that the grand potential is a…
We review the progress that has been recently made in the application of time-dependent density functional theory to thermoelectric phenomena. As the field is very young, we emphasize open problems and fundamental issues. We begin by…
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…
I describe the foundation of a Density Functional Theory approach to include pairing correlations, which was applied to a variety of systems ranging from dilute fermions, to neutron stars and finite nuclei. Ground state properties as well…
In order to describe the nonisothermal dynamics of two-phase flows or binary mixtures such as colloidal suspensions consisting of colloidal particles and solvent on a microscopic level, we derive a new extended dynamical density functional…
It is shown here that Kohn-Sham equations cannot be derived from Hohenberg-Kohn theory without an additional postulate. Assuming that a functional derivative with respect to total electron density exists leads in general to a theory…
We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species…
Fundamental Measure Theory (FMT) is a successful and versatile approach for describing the properties of the hard-sphere fluid and hard-sphere mixtures within the framework of classical density functional theory (DFT). Lutsko [Phys. Rev. E…
An equation of state of the hard sphere fluid which is not analytical at the freezing density is proposed and tested. The nonanalytical term is based on the the classical nucleation theory and is able to capture the observed ``anomalous…
Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven. In…
Using fundamental-measure density functional theory we investigate entropic wetting in an asymmetric binary mixture of hard spheres with positive non-additivity. We consider a general planar hard wall, where preferential adsorption is…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
We present a three-dimensional molecular density functional theory (MDFT) of water derived from first-principles that relies on the particle's density and multipolar polarization density and includes the density-polarization coupling. This…