Related papers: Rosenfeld functional for non-additive hard spheres
Binary mixtures of hard-spheres with different diameters and square-well attraction between different particles are studied by theory and Monte Carlo simulations. In our mesoscopic theory, local fluctuations of the volume fraction of the…
We compute the fourth virial coefficient of a binary nonadditive hard-sphere mixture over a wide range of deviations from diameter additivity and size ratios. Hinging on this knowledge, we build up a $y$ expansion [B. Barboy and W. N.…
When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In…
We develop a classical density functional for water which combines the White Bear fundamental-measure theory (FMT) functional for the hard sphere fluid with attractive interactions based on the Statistical Associating Fluid Theory…
Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is…
A fluid of hard right isosceles triangles was studied using an extension of Scaled-Particle Density-Functional Theory which includes the exact third virial coefficient. We show that the only orientationally ordered stable liquid-crystal…
Monte Carlo simulations on the structural properties of ternary fluid mixtures of additive hard spheres are reported. The results are compared with those obtained from a recent analytical approximation [S. B. Yuste, A. Santos, and M. Lopez…
Hard-sphere fluids confined between parallel plates a distance $D$ apart are studied for a wide range of packing fractions, including also the onset of crystallization, applying Monte Carlo simulation techniques and density functional…
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…
Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in approximate density functional theory as symmetry-broken spin-densities or total densities, which are sometimes observable. They can arise from soft…
We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surface of solid media which is essential for description of thermodynamic properties of confined fluids. The major…
Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…
The density functional theory is extended to account for self-bound systems. To this end the Hohenberg-Kohn theorem is formulated for the intrinsic density and a Kohn-Sham like procedure for an $N$--body system is derived using the…
A theory of freezing of a dense hard sphere gas is presented. Starting from a revised Enskog theory, hydrodynamic equations that account for non-local variations in the density but local variations in the flow field are derived using a…
The depletion force and depletion potential between two in principle unequal "big" hard spheres embedded in a multicomponent mixture of "small" hard spheres are computed using the Rational Function Approximation method for the structural…
A combination of fundamental measure density functional theory and Monte Carlo computer simulation is used to determine the orientation-resolved interfacial tension and stiffness for the equilibrium hard-sphere crystal-fluid interface.…
The derivation of the state of the art tensorial versions of Fundamental Measure Theory (a form of classical Density Functional Theory for hard spheres) are re-examined in the light of the recently introduced concept of global stability of…
Formation of vortex rings around moving spherical objects in superfluid He-4 at 0 K is modeled by time-dependent density functional theory. The simulations provide detailed information of the microscopic events that lead to vortex ring…
A formulation of the density functional theory is constructed on the foundations of entropic inference. The theory is introduced as an application of maximum entropy for inhomogeneous fluids in thermal equilibrium. It is shown that entropic…
A binary fluid mixture of non-additive hard spheres characterized by a size ratio $\gamma=\sigma_2/\sigma_1<1$ and a non-additivity parameter $\Delta=2\sigma_{12}/(\sigma_1+\sigma_2)-1$ is considered in infinitely many dimensions. From the…