Related papers: A computational model for short-range van der Waal…
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 use computer simulation to investigate the topology of the potential energy $V(\{{\bf R}\})$ and to search for doublewell potential's (DWP) in a model glass . By a sequence of Newtonian and dissipative dynamics we find different minima…
Progress in ultracold experiments with polar molecules requires a clear understanding of their interactions and reactivity at ultra-low collisional energies. Two important theoretical steps in this process are the characterization of…
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…
Filamentary objects such as nano-wires, nanotubes and DNA are of current interest in physics, nanoscience, chemistry, biology and medicine. They can interact via strong, exceptionally long-ranged many-object van der Waals (vdW, dispersion)…
We use continuum mechanics [Tao \emph{et al}, PRL{\bf 103},086401] to approximate the dynamic density response of interacting many-electron systems. Thence we develop a numerically efficient exchange-correlation energy functional based on…
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…
We compute the interaction energies of a two-atom system placed in the middle of a perfectly reflecting planar cavity, in the perturbative regime. Explicit expressions are provided for the van der Waals potentials of two polarisable atomic…
Van der Waals layered and 2D materials constitute an extraordinary playground for condensed matter physics, since the strong confinement of wavefunctions to two dimensions supports a diverse set of correlated phenomena. By creating…
The fully retarded dispersion interaction between an atom and a cluster or between two clusters is calculated. Results obtained with two different methods are compared. One is to consider a cluster as a collection of many atoms and evaluate…
We present a loosely coupled approach for the solution of fluid-structure interaction problems between a compressible flow and a deformable structure. The method is based on staggered Dirichlet-Neumann partitioning. The interface motion in…
In this work, we consider the interaction of a 3D incompressible fluid with a 2D flexible shell that occupies (a part of) the boundary of the fluid domain. We assume that the shell is perfectly elastic while the fluid is governed by the…
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…
Van der Waals (vdW) materials offer new ways to assemble artificial electronic media with properties controlled at the design stage, by combining atomically defined layers into interfaces and heterostructures. Their potential for…
Working at the Lifshitz level, we investigate the van der Waals interactions across a series of layers with a periodic motif. We derive the complete form of the van der Waals interaction as an explicit function of the number of periodic…
Intermolecular van der Waals interactions are central to chemical and physical phenomena ranging from biomolecule binding to soft-matter phase transitions. However, there are currently very limited approaches to manipulate van der Waals…
A unified Smoothed Particle Hydrodynamics (SPH) framework is proposed to simulate interaction dynamics involving thin shells modeled by a reduced-dimensional, single-layer particle discretization, as opposed to full-dimensional SPH solids.…
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,…
Using the multipolar expansion of electrostatic and magnetostatic potential energies, we characterize the long-range interactions between two weakly-bound diatomic molecules, taking as an example the paramagnetic Er$_2$ Feshbach molecules…
Soft-walled microchannels arise in many applications, ranging from organ-on-a-chip platforms to soft-robotic actuators. However, despite extensive research on their static and dynamic response, the potential failure of these devices has not…