Related papers: Weighted-density approximation for general nonunif…

We develop a resummed thermodynamic perturbation theory for bond cooperativity in associating fluids by extension of Wertheim's multi - density formalism. We specifically consider the case of an associating hard sphere with two association…

The fundamental measure approach to classical density functional theory has been shown to be a powerful tool to predict various thermodynamic properties of hard-sphere systems. We employ this approach to determine not only one-particle…

In a recent paper [Phys. Rev. E \textbf{76}, 031202 (2007)], Schmidt has proposed a Fundamental Measure Density Functional Theory for one-dimensional nonadditive hard-rod fluid mixtures and has compared its predictions for the bulk…

Using a fundamental measure density functional theory we investigate both bulk and inhomogeneous systems of the binary non-additive hard sphere model. For sufficiently large (positive) non-additivity the mixture phase separates into two…

We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition 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…

It is shown that the transport coefficients (self-diffusion, shear viscosity, and thermal conductivity) of the Weeks-Chandler-Anderson (WCA) fluid along isotherms exhibit a freezing density scaling (FDS). The functional form of this FDS is…

We study the convergence of these operators in a weighted space of functions on a positive semi-axis and estimate the approximation by using a new type of weighted modulus of continuity and error estimation.

We construct and apply an exchange-correlation functional for the one-dimensional Hubbard model. This functional has built into it the Luttinger-liquid and Mott-insulator correlations, present in the Hubbard model, in the same way in which…

Density functional theory (DFT) is used in thousands of papers each year, yet lack of universality reduces DFT's predictive capacity, and functionals may produce energy-density imbalances. The absolute electronegativity (\chi) and hardness…

We discuss the application of the density functional theory in the local density approximation (LDA) near a ferromagnetic quantum critical point. The LDA fails to describe the critical fluctuations in this regime. This provides a…

An oversight of some previous density functional calculations of the band gaps of wurtzite and cubic InN and of wurtzite GaN by Rinke et al. [Appl. Phys. Lett. 89,161919, 2006] led to an inaccurate and misleading statement relative to…

Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…

A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…

Two quasi-linear approximations, the frozen flow approximation (FFA) and the frozen potential approximation (FPA), have been proposed recently for studying the evolution of a collisionless self-gravitating fluid. In the FFA it is assumed…

We present a modification of the generalized Flory dimer theory to investigate the nematic (N) to isotropic (I) phase transition in chain fluids. We focus on rigid linear fused hard-sphere (LFHS) chain molecules in this study. A generalized…

It is known that ab initio molecular dynamics (AIMD) simulations of liquid water, based on the generalized gradient approximation (GGA) to density functional theory (DFT), yield structural and diffusive properties in reasonable agreement…

These brief comments on the article in Phys. Rev. B 93, 155116 (2016), address an inadvertent misrepresentation of the capabilities of density functional theory (DFT) and of its local density approximation (LDA) in describing electronic and…

In this paper, we consider the complex flows when all three regimes pre-Darcy, Darcy and post-Darcy may be present in different portions of a same domain. We unify all three flow regimes under mathematics formulation. We describe the flow…

Interfaces between demixed fluid phases of binary mixtures of hard platelets are investigated using density-functional theory. The corresponding excess free energy functional is calculated within a fundamental measure theory adapted to the…