Related papers: Density functional theory for Baxter's sticky hard…
The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…
Density functional theory (DFT) is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, etc. In this paper, we suggest a method for obtaining the equilibrium…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
We show that for any liquid or solid with strong correlation between its $NVT$ virial and potential-energy equilibrium fluctuations, the temperature is a product of a function of excess entropy per particle and a function of density,…
We present an accurate free-energy functional for liquid water written in terms of a set of effective potential fields in which fictitious noninteracting water molecules move. The functional contains an \emph{exact} expression of the…
This paper presents a study on the relationship between transport properties and geometric free volume for hard sphere (HS) system in dense fluid region. Firstly, a generic free volume distribution function is proposed based on recent…
We demonstrate how the matrix-valued mode-coupling theory of the glass transition and glassy dynamics in planar confinement converges to the corresponding theory for two-dimensional (2D) planar and the three-dimensional bulk liquid,…
The compressibility equation of state for a multicomponent fluid of particles interacting via an infinitely narrow and deep potential, is considered within the mean spherical approximation (MSA). It is shown that for a class of models…
We investigate the particle and kinetic energy densities of harmonically trapped fermion gases at zero temperature in arbitrary dimensions. We derive analytically a differential equation connecting these densities, which so far have been…
Extending mode-coupling theory, we elaborate a microscopic theory for the glass transition of liquids confined between two parallel flat hard walls. The theory contains the standard MCT equations in bulk and in two dimensions as limiting…
The complex behavior of confined fluids arising due to a competition between layering and local packing can be disentangled by considering quasi-confined liquids, where periodic boundary conditions along the confining direction restore…
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…
A general, multi-component Eulerian fluid theory is a set of nonlinear, hyperbolic partial differential equations. However, if the fluid is to be the large-scale description of a short-range many-body system, further constraints arise on…
Density functional theory has made great success in solid state physics, quantum chemistry and in computational material sciences. In this work we show that density functional theory could shed light on phase transitions and entanglement at…
While in principle, finite temperature density functional theory (ftDFT) should be a powerful tool for the study of crystallization, in practice this has not so far been the case. Progress has been hampered by technical problems which have…
Largely due to its role in nucleation and crystal-growth, the free energy of the crystal-melt interfacial free energy is an object of considerable interest across a number of scientific disciplines, especially in the materials-, colloid-…
A recently proposed rational-function approximation [Phys. Rev. E \textbf{84}, 041201 (2011)] for the structural properties of nonadditive hard spheres is applied to evaluate analytically (in Laplace space) the local density profiles of…
Molecular-dynamics simulations are presented for two correlation functions formed with the partial density fluctuations of binary hard-sphere mixtures in order to explore the effects of mixing on the evolution of glassy dynamics upon…
The solvation of hydrophobic solutes in water is special because liquid and gas are almost at coexistence. In the common hypernetted chain approximation to integral equations, or equivalently in the homogenous reference fluid of molecular…