Related papers: Tractable non-local correlation density functional…
We investigate the lattice and electronic structures of the bulk and surface of the prototypical layered topological insulators Bi$_2$Se$_3$ and Bi$_2$Te$_3$ using ab initio density functional methods, and systematically compare the results…
Understanding the contact between solid surfaces is a long standing problem which has a strong impact on the physics of many processes such as adhesion, friction, lubrication and wear. Experimentally, the investigation of solid/solid…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
In this thesis, the electrostatic interaction between two chemically identical colloids, both carrying constant surface potential is studied in the limit of short inter-particle separation at the interface of two immiscible fluids. Using an…
We use a general theory of the fluctuating electromagnetic field to calculate the friction force acting on a small neutral particle, e.g., a physisorbed molecule, or a nanoscale object with arbitrary dispersive and absorptive dielectric…
We propose the new method of fluid structure investigation which is based on numerical analytical continuation of structural correlation functions with Pade approximants. The method particularly allows extracting hidden structural features…
A simple theoretical approach is used to investigate active colloids at the free interface and near repulsive substrates. We employ dynamical density functional theory to determine the steady-state density profiles in an effective…
Surface properties of mixtures of charged platelike colloids and salt in contact with a charged planar wall are studied within density functional theory. The particles are modeled by hard cuboids with their edges constrained to be parallel…
In a system with long-ranged correlations, the behavior of correlation functions is sensitive to the presence of a boundary. We show that surface deformations strongly modify this behavior as compared to a flat surface. The modified near…
The non-local van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a very promising scheme for the efficient treatment of dispersion bonded systems. We show here that the accuracy of vdW-DF can be…
The depletion interactions between two ellipsoids in three configurations were studied by both Monte Carlo simulation with the Wang-Landau algorithm and the density functional theory in the curvature expansion approximation. Common features…
The pore-surface and surface-surface correlation functions are structural characteristics that play an important role in theoretical materials science and in small-angle scattering theory. Exact analytical expressions for the surface…
Detailed experimental data for physisorption potential-energy curves of H2 on low-indexed faces of Cu challenge theory. Recently, density-functional theory has been developed to also account for nonlocal correlation effects, including van…
We evaluate the electrostatic interaction energy between two surfaces, one flat and the other slightly curved, in terms of the two-point autocorrelation functions for patch potentials on each one of them, and of a single function $\psi$…
We report here how the hydration of complex surfaces can be efficiently studied thanks to recent advances in classical molecular density functional theory. This is illustrated on the example of the pyrophylite clay. After presenting the…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
The influence of a chemically or electrically heterogeneous distribution of interaction sites at a planar substrate on the number density of an adjacent fluid is studied by means of classical density functional theory (DFT). In the case of…
We investigate liquid layers adsorbed at spherical and corrugated cylindrical substrates. The effective Hamiltonians for the liquid-gas interfaces fluctuating in the presence of such curved substrates are derived via the mean-field density…
We present a readily computable semi-analytic Layer Response Theory (LRT) for analysis of cohesive energetics involving two-dimensional layers such as BN or graphene. The theory approximates the Random Phase Approximation (RPA) correlation…
Six recently developed exchanged functionals for pairing with different two versions of van der Waals density functionals (vdW-DF) are tested for weakly bonded solids. The test, using 26 layered weakly bonded compounds, benchmarks the…