Related papers: Van der Waals interactions at surfaces by DFT usin…
We propose a practical approach to spin-polarized systems within the van der Waals density functional (vdW-DF). The method was applied to a gas phase oxygen molecule and a parallel (H-type) pair of oxygen molecules. It was found that vdW-DF…
We present an approach for modeling nanoscale wetting and dewetting of liquid surfaces that exploits recently developed, sophisticated techniques for computing van der Waals (vdW) or (more generally) Casimir forces in arbitrary geometries.…
Potassium intercalation in graphite is investigated by first-principles theory. The bonding in the potassium-graphite compound is reasonably well accounted for by traditional semilocal density functional theory (DFT) calculations. However,…
We demonstrate a method for measuring atom-surface interactions using transmission spectroscopy of thermal vapors confined in a wedged nano-cell. The wedged shape of the cell allows complementary measurements of both the bulk atomic vapor…
The description of the molecular solid phase of O$_2$, especially its ground-state antiferromagnetic insulating phase, is known to be quite unsatisfactory within the conventional local and semilocal density functional approximations used in…
We define Wannier functions for interacting systems, and show that the results on the localization of the Wannier functions for non-interacting systems carry over to the Wannier functions for interacting systems. In addition we demonstrate…
The 1%-accurate calculations of the van der Waals interaction between an atom and a cavity wall are performed in the separation region from 3 nm to 150 nm. The cases of metastable He${}^{\ast}$ and Na atoms near the metal, semiconductor or…
The processing and material properties of commercial organic semiconductors, for e.g. fullerenes is largely controlled by their precise arrangements, specially intermolecular symmetries, distances and orientations, more specifically,…
An outstanding challenge of theoretical electronic structure is the description of van der Waals (vdW) interactions in molecules and solids. Renewed interest in resolving this is in part motivated by the technological promise of layered…
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 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…
Van der Waals interactions between flat surfaces in uniaxial anisotropic media are investigated in the nonretarded limit. The main focus is the effect of nonzero tilt between the optical axis and the surface normal on the strength of van…
Van der Waals forces as interactions between neutral and polarisable particles act at small distances between two objects. Their theoretical origin lies in the electromagnetic interaction between induced dipole moments caused by the vacuum…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…
The representation of the potential energy surfaces of atom molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim,…
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…
Evidence of curvature effects on the interaction and binding of silver clusters on folded graphitic surfaces has been shown from both experiment and theory. Density Functional Theory (DFT) calculations within the local density and…
We consider van der Waals interactions between in-plane fibers, where the computational model employs the Lennard-Jones potential and the coarse-grained approach. The involved 6D integral over two interacting fibers is split into a 4D…
We evaluate the van der Waals (vdW) interaction energy at zero temperature between two undoped strained graphene layers separated by a finite distance. We consider the following three models for the anisotropic case: (a) where one of the…
We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory…