Related papers: Density-functional model for van der Waals interac…
In this work, we present a high-throughput first-principles study of elastic properties of bulk and monolayer materials mainly using the vdW-DF-optB88 functional. We discuss the trends on the elastic response with respect to changes in…
The interaction of water molecules with metal surfaces is typically weak and as a result van der Waals (vdW) forces can be expected to be of importance. Here we account for the systematic poor treatment of vdW forces in most popular density…
We establish a general equivalence between van der Waals interaction energies within the formalism of the non-local van der Waals functional of the density functional theory and within the formalism of the field approach based on the…
Van der Waals (vdW) forces play a fundamental role in the structure and behavior of diverse systems. Thanks to development of functionals that include non-local correlation, it is possible to study the effects of vdW interactions in systems…
The van der Waals interaction between two ground-state atoms is calculated for two electrically or magnetically polarizable particles embedded in a dispersive magneto-dielectric medium. Unlike previous calculations which infer the atom-atom…
The non-local van der Waals density functional (vdW-DF) has had tremendous success since its inception in 2004 due to its constraint-based formalism that is rigorously derived from a many-body starting point. However, while vdW-DF can…
In 2012, Bjorkman et al. posed the question "Are we van der Waals ready?" [J. Phys.: Condens. Matter, 2012, 24, 424218] about the ability of ab initio modelling to reproduce van der Waals (vdW) dispersion forces in layered materials. The…
Predictive optical modelling of van der Waals (vdW) heterostructures is critical for meta-optics, near-field photonics and quantum technologies. At their buried interfaces, charge transfer and spatially extended screening challenge local…
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…
While the interactions between water molecules are dominated by strongly directional hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der Waals (vdW) forces are essential for understanding the properties of…
Beyond the study of individual materials, their interfaces and arising functionality are crucial enablers of fundamental science and technological applications. Recently, the arena of two-dimensional (2D) materials was extended to so-called…
Van der Waals torque determines the relative rotational motion between anisotropic objects, being of relevance to low-dimensional systems. Here we demonstrate a substantial torque between anisotropic two-dimensional materials that arises…
Van der Waals heterostructures (VdWHs) composed of 2D materials have attracted significant attention in recent years due to their intriguing optical properties, such as strong light-matter interactions and large intrinsic anisotropy. In…
We verify that the van der Waals interaction and hence all dispersion interactions for the hydrogen molecule given by: W"= -{A/R^6}-{B/R^8}-{C/R^10}- ..., in which R is the internuclear separation, are exactly soluble. The constants…
It is known that ab initio molecular dynamics (AIMD) simulations of liquid water, based on the generalized gradient approximation (GGA) to density functional theory (DFT), yield structural and diffusive properties in reasonable agreement…
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…
Dispersion interactions such as the van der Waals interaction between atoms or molecules derive from quantum fluctuations of the electromagnetic field and can be understood as the exchange of virtual photons between the interacting…
Photonics has been revolutionized by breakthroughs in optical metasurfaces and layered two-dimensional materials. Yet, integrating these two fields in a singular system has remained challenging. Here, we introduce the concept of van der…
It is shown that it is now possible to include van der Waals interactions via a nonempirical implementation of density functional theory to describe the correlation energy in electronic structure calculations on infinite systems of no…
Repulsive short-range and attractive long-range van der Waals (vdW) forces have an appreciable role in the behavior of extended molecular systems. When using empirical force fields - the most popular computational methods applied to such…