相关论文: Density Functional in Liquid Helium: Recent Applic…

A novel density functional, which accounts correctly for the equation of state, the static response function and the phonon-roton dispersion in bulk liquid helium, is used to predict static and dynamic properties of helium droplets. The…

During the last decade, density function theory (DFT) in its static and dynamic time dependent forms, has emerged as a powerful tool to describe the structure and dynamics of doped liquid helium and droplets. In this review, we summarize…

We present a novel density functional for liquid 4He, properly accounting for the static response function and the phonon-roton dispersion in the uniform liquid. The functional is used to study both structural and dynamical properties of…

Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…

Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…

It is known that homogeneous distribution of particles in Coulomb-like systems can be unstable, and spatially inhomogeneous structures can be formed. A simple method for describing such inhomogeneous systems and obtaining spacial…

We introduce a new computationally efficient and accurate classical density-functional theory for water and apply it to hydration of hard spheres and inert gas atoms. We find good agreement with molecular dynamics simulations for the…

Sessile hydrogel drops on rigid surfaces exhibit wetting/contact morphology intermediate between liquid drops and glass spheres. Using density functional theory, we reveal the contact forces acting between a hydrogel and a rigid glass…

We present a brief review of the classical density functional theory of atomic and molecular fluids. We focus on the application of the theory to the determination of the solvation properties of arbitrary molecular solutes in arbitrary…

We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…

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…

We present a hybrid scheme based on classical density functional theory and machine learning for determining the equilibrium structure and thermodynamics of inhomogeneous fluids. The exact functional map from the density profile to the…

Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…

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…

Starting from Newton's equations of motion, we derive a dynamical density functional theory (DDFT) applicable to atomic liquids. The theory has the feature that it requires as input the Helmholtz free energy functional from equilibrium…

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…

$^4$He nanodroplets doped with an alkali ion feature a snowball of crystallized layers surrounded by superfluid helium. For large droplets, we predict that a transitional supersolid layer can form, bridging between the solid core and the…

Droplets of a pure fluid, such as water, in an open container surrounded by gas, are thermodynamically unstable and evaporate quickly. In a recent paper [Archer et al. J. Chem. Phys. {\bf 159}, 194403 (2023)] we employed lattice density…

Equilibrium properties of hydrogen-helium mixtures under thermodynamic conditions found in the interior of giant gas planets are studied by means of density functional theory molecular dynamics simulations. Special emphasis is placed on the…

Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…