Related papers: A van der Waals density functional for solids

We investigate the question of stability of a solid thin film which experiences external interactions such as van der Waals forces from a contacting surface or forces from an external electric field. Both perfectly elastic and viscoelastic…

The adsorption of aromatic molecules on metal surfaces plays a key role in condensed matter physics and functional materials. Depending on the strength of the interaction between the molecule and the surface, the binding is typically…

We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…

We present a series of calculations of van der Waals (vdW) forces that show non-additive behavior. The results reveal effects of geometrical dependences of the dispersion forces, that are in strong contradictions to the results from…

The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…

A simple theory is proposed for the dispersive molecular binding of unusually high magnitude due to an enhanced polarizability. Two alternative ways have so far been considered in the literature leading to the polarizability enhancement:…

Understanding static and dynamic phenomena in complex materials at different length scales requires reliably accounting for van der Waals (vdW) interactions, which stem from long-range electronic correlations. While the important role of…

We report that the solids with narrow valence bands cannot be described by the local density approximation with the gradient corrections in the density functional theory as well as the X$_\alpha$ method. In particular, in the case of…

We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density…

Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…

We introduce a Wannier-type formulation of periodic local vibrational mode theory that yields real-space-localized vibrational modes associated with individual internal coordinates in crystalline solids. These modes are constructed as…

A new functional for simplicial surfaces is suggested. It is invariant with respect to Moebius transformations and is a discrete analogue of the Willmore functional. Minima of this functional are investigated. as an application a bending…

Two different adsorption configurations of benzene on the Si(001)-(2x1) surface, the tight-bridge and butterfly structures, were studied using density functional theory. Several exchange and correlation functionals were used, including the…

Recent atomic force microscopy (AFM) experiments~[ACS Nano {\bf 2014}, 8, 12410-12417] conducted on graphene-coated SiO$_2$ demonstrated that monolayer graphene (G) can effectively screen dispersion van der Waals (vdW) interactions deriving…

Multilayered van der Waals structures often lack periodicity, which difficults their modeling. Building on previous work for bilayers, we develop a tight-binding based, momentum space formalism capable of describing incommensurate…

We study the chemisorption of CO molecule into sites of different coordination on (111) surfaces of late 4d and 5d transition metals. In an attempt to solve the well-known CO adsorption puzzle we have applied the relatively new vdW-DF…

Van der Waals (vdW) heterostructures are receiving great attentions due to their intriguing properties and potentials in many research fields. The flow of charge carriers in vdW heterostructures can be efficiently rectified by the…

Modeling layered intercalation compounds from first principles poses a problem, as many of their properties are determined by a subtle balance between van der Waals interactions and chemical or Madelung terms, and a good description of van…

Using a unified macroscopic QED formalism, we derive an integral equation for the van der Waals energy of a two-level atomic system near a carbon nanotube. The equation is valid for both strong and weak atom-vacuum-field coupling. By…

Vertically stacked atomic layers from different layered crystals can be held together by van der Waals forces, which can be used for building novel heterostructures, offering a platform for developing a new generation of atomically thin,…