Related papers: Van der Waals interactions at surfaces by DFT usin…

The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an…

The cohesive energy, equilibrium lattice constant, and bulk modulus of noble metals are computed by different van der Waals-corrected Density Functional Theory methods, including vdW-DF, vdW-DF2, vdW-DF-cx, rVV10 and PBE-D. Two…

We study the mutual interactions of simple, parallel polymers and nanotubes, and develop a scheme to include the van der Waals interactions in the framework of density functional theory (DFT) for these molecules at intermediate to…

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 present fully ab-initio calculations of van der Waals coefficients for two different situations: i) the interaction between hydrogenated silicon clusters; and ii) the interactions between these nanostructures and a non metallic surface…

We study the van der Waals interaction of a metallic or narrow-gap semiconducting nanowire with a surface, in the regime of intermediate wire-surface distances $(v_{F}/c)L \ll d \ll L $ or $L \ll d \ll (c/v_{F})L $, where $L$ is the…

Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…

A systematic approach for the construction of a density functional for van der Waals interactions that also accounts for saturation effects is described, i.e. one that is applicable at short distances. A very efficient method to calculate…

The dispersion interaction between a pair of parallel DNA double-helix structures is investigated by means of the van der Waals density functional (vdW-DF) method. Each double-helix structure consists of an infinite repetition of one B-DNA…

The recent non-local correlation functional of Vydrov and van Voorhis[J. Chem. Phys. 133, 244103 (2010)] is investigated and two new versions of the functional are suggested as being appropriate for describing van der Waals interactions in…

This work presents a survey of mechanical models describing van der Waals interactions between 2D materials, encompassing both continuous elastomer-like materials and discrete (crystalline) 2D materials such as graphene. These interactions…

We consider the van der Waals interaction between two ground-state atoms embedded in adjacent semi-infinite magnetodielectric media, with emphasis on medium effects on it. We demonstrate that, in this case, at small atom-atom distances the…

A tutorial overview is given on interactions between atoms and surfaces that are mediated by the electromagnetic field. The emphasis is on dispersion (or van der Waals) forces and transitions induced by thermal fluctuations in the near…

Sparse matter is characterized by regions with low electron density and its understanding calls for methods to accurately calculate both the van der Waals (vdW) interactions and other bonding. Here we present a first-principles density…

Recently, the nonlocal van der Waals (vdW) density functionals [M. Dion, H. Rydberg, E. Schroeder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)] have attracted considerable attention due to their good performance…

Semi-local density functional approximations are widely used. None of them can capture the long-range van der Waals (vdW) attraction between separated subsystems, but they differ remarkably in the extent to which they capture…

In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…

Thermal equations of state (EoS) are essential in several scientific domains. However, experimental determination of EoS parameters may be limited at extreme conditions, therefore, {\it ab~initio} calculations have become an important…

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…

Vertical stacking of monolayers via van der Waals assembly is an emerging field that opens promising routes toward engineering physical properties of two-dimensional (2D) materials. Industrial exploitation of these engineering…