相关论文: Towards a density functional description of liquid…
We simulate a hard-sphere liquid in confined geometry where the separation of the two parallel, hard walls is smaller than two particle diameters. By systematically reducing the wall separation we analyze the behavior of structural and…
We present a systematic study on the excited electron-bubble states in superfluid helium-4 using a time-dependent density functional approach. For the evolution of the 1P bubble state, two different functionals accompanied with two…
Two collective properties distinguishing the thin liquid water vapour interface from the bulk liquid are the anisotropy of the pressure tensor giving rise to surface tension and the orientational alignment of the molecules leading to a…
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…
An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the…
A density-functional theory is established for inhomogeneous superfluids at finite temperature, subject to time-dependent external fields in isothermal conditions. After outlining parallelisms between a neutral superfluid and a charged…
Under heating, $\alpha$-AlF$_3$ undergoes a structural phase transition from rhombohedral to cubic at temperature $T$ around 730 K. The density functional method is used to examine the $T$=0 energy surface in the structural parameter space,…
Thermal motions in the 2D Lennard-Jones liquid near solidification are studied at equilibrium and under shear flow conditions. At the temperatures of the study, the liquid is significantly aggregated. On times of few to few tens of…
High pressure behaviour of liquid GeO2 is investigated by means of molecular dynamics simulations in the pressure range 0-20 GPa and at various temperatures. In agreement with the recent experiments (PRL, 92, 155506, 2004), Ge-O…
We consider the wetting transition on a planar surface in contact with a semi-infinite fluid. In the classical approach, the surface is assumed to be solid, and when interaction between solid and fluid is sufficiently short-range, the…
The structural property of liquid cesium is investigated in the temperature range 900 K to 1900 K by application of semiempirical effective Lennard-Jones (8.5-4) pair potential function and employing Gillan s algorithm to solve…
We calculate density profiles of a simple model fluid in contact with a planar surface using density functional theory (DFT), in particular for the case where there is a vapour layer intruding between the wall and the bulk liquid. We apply…
It is argued that to arrive at a quantitative description of the surface tension of a liquid drop as a function of its inverse radius, it is necessary to include the bending rigidity k and Gaussian rigidity k_bar in its description. New…
Density functional theory is used to study binary colloidal fluids consisting of hard spheres and thin platelets in their bulk and near a planar hard wall. This system exhibits liquid-liquid coexistence of a phase that is rich in spheres…
We investigate the liquid-vapor interface of the restricted primitive model (RPM) for an ionic fluid using a density-functional approximation based on correlation functions of the homogeneous fluid as obtained from the mean-spherical…
A phase-field crystal model based on the density-field approach incorporating high-order interparticle direct correlations is developed to study vapor-liquid-solid coexistence and transitions within a single continuum description.…
We present a theoretical study of wetting phenomena and interactions between liquid-vapor interfaces based on the density functional theory. The focus is mostly on the impact of long-range van der Waals interactions both within the fluid…
A practical finite temperature theory is developed for the superfluid regime of a weakly interacting Bose gas in an optical lattice with additional harmonic confinement. We derive an extended Bose-Hubbard model that is valid for shallow…
The size-dependent liquid-vapor surface tension controls phase change, wetting, and transport at nanoscales, yet its first curvature correction, the Tolman length, remains difficult to determine. We develop a thermodynamic and…
A density functional theory for a macroion suspension is examined, where the excess free energy corresponds to the macroion self energy arising from the polarisation of the supporting electrolyte solution. This is treated within a…