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

We have studied two interchange layer systems, (i) free standing partly hydrogenated graphene (graphone), and (ii) graphone on the Nickel (111) surface, to assess various density functional theory based computational schemes incorporating…

We review the current status of the field of atom-surface interactions, with an emphasis on the regimes specific to atom chips. Recent developments in theory and experiment are highlighted. In particular, atom-surface interactions define…

Two different theories are used to understand the liquid-vapor interfaces: the Van der Waals theory and the capillary waves theory. But comparing both come up a problem of interpretation of the interface density profiles obtained, for…

Contemporary experiments in cavity quantum electrodynamics (cavity QED) with gas-phase neutral atoms rely increasingly on laser cooling and optical, magneto-optical or magnetostatic trapping methods to provide atomic localization with…

van der Waals interactions govern the physics of a plethora of molecular structures. It is well known that the leading term in the distance-based London expansion of the van der Waals energy for atomic and molecular dimers decays as…

We predict a discriminatory interaction between a chiral molecule and an achiral molecule which is mediated by a chiral body. To achieve this, we generalize the van der Waals interaction potential between two ground-state molecules with…

van der Waals (vdW) interaction plays a fundamental role in the surface-molecules related phenomena. Tuning of the correlated charge fluctuation in the vdW complex is a plausible way to modulate the molecules interaction at the atomic…

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 apply the modern technique of approximation of multivariate functions - tensor train cross approximation - to the problem of the description of physical interactions between complex-shaped bodies in a context of computational…

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…

We calculate the electronic structure and magnetic properties of hydrogenated graphite surfaces using van der Waals density functional theory (DFT) and model Hamiltonians. We find, as previously reported, that the interaction between…

Van der Waals interactions are ubiquitous and they play an important role for the stability of materials. Current understanding of this type of coupling is based on linear response theory, while optical nonlinearities are rarely considered…

The van der Waals coefficients for the alkali-metal atoms from Na to Fr interacting in their ground states, are calculated using relativistic ab initio methods. The accuracy of the calculations is estimated by also evaluating atomic static…

A recent paper [J. Chem. Phys. 132, 134705 (2010)] illustrated the potential of the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett. 92, 246401 (2004)] for efficient first-principle accounts of structure and cohesion in…

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…

The van der Waals potential of two atoms in the presence of an arbitrary arrangement of dispersing and absorbing magnetodielectric bodies is studied. Starting from a polarizable atom placed within a given geometry, its interaction with a…

This chapter deals with atom-wall interaction occurring in the "long-range" regime (typical distances: 1-1000 nm), when the electromagnetic fluctuations of an isolated atom are modified by the vicinity with a surface. Various regimes of…

A simple and computationally efficient scheme to calculate approximate imaginary-frequency dependent polarizability, hence asymptotic van der Waals coefficient, within density functional theory is proposed. The dynamical dipolar…

DFT is a valuable tool for calculating adsorption energies toward designing materials for hydrogen storage. However, dispersion forces being absent from the theory, it remains unclear how the consideration of van der Waals (vdW)…

Stacking and twisting 2D van der Waals (vdW) layers have become versatile platforms to tune electron correlation. These platforms rely on exfoliating vdW materials down to a single and few vdW layers. We calculate the intrinsic…