Related papers: A variational approach to London dispersion intera…
The long-range electrostatic interactions between molecules depend strongly on their relative orientation, which manifests as a rotational state dependence. Interactions between molecules in the same rotational quantum state are well-known…
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…
Long range electrostatic and van der Waals coefficients up to terms of order R-8 have been evaluated by the sum over states method using ab initio and time dependent density functional theory. We employ several widely used density…
We study single- and two-atom van der Waals interactions of ground-state atoms which are both polarizable and paramagnetizable in the presence of magneto-electric bodies within the framework of macroscopic quantum electrodynamics. Starting…
The thermodynamic properties of vector (O(2) and Complex Spherical) models with four-body interactions are analyzed. When defined in dense topologies, these are effective models for the nonlinear interaction of scalar fields in the presence…
Molecular-scale manipulation of electronic/ionic charge accumulation in materials is a preeminent challenge, particularly in electrochemical energy storage. Layered van der Waals (vdW) crystals exemplify a diverse family of materials that…
We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
Dispersion forces such as van der Waals forces between two microscopic particles, the Casimir--Polder forces between a particle and a macroscopic object or the Casimir force between two dielectric objects are well studied in vacuum.…
The dispersion component of the van der Waals (vdW) interaction in low-dimensional metals is known to exhibit anomalous "Type-C non-additivity" [Int. J. Quantum Chem. 114, 1157 (2014)]. This causes dispersion energy behavior, at…
We suggest a simple model to describe polyamorphism in single-component fluids using a maximum-valence approach. The model contains three types of interactions: i) atoms attract each other by van der Waals forces that generate a liquid-gas…
The free interface separating an exterior, viscous fluid from an intrusive conduit of buoyant, less viscous fluid is known to support strongly nonlinear solitary waves due to a balance between viscosity-induced dispersion and…
The van der Waals dispersion interaction between two chiral molecules in the presence of arbirary magnetoelectric media is derived using perturbation theory. To be general, the molecular polarisabilities are assumed to be of electric,…
We present a new method for the approximate solution of the strongly coupled, nonlinear stress-diffusion problem that appears when modeling hydrogen transport in metals. The most salient feature of the proposed approximation is that it is…
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT)…
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…
We present a theoretical study of wetting phenomena and interactions between liquid-vapor interfaces based on the density functional theory. The focus is mostly on the impact of long-range van der Waals interactions both within the fluid…
A variety of models for the membrane-mediated interaction of particles in lipid membranes, mostly well-established in theoretical physics, is reviewed from a mathematical perspective. We provide mathematically consistent formulations in a…
The phase behavior of a system composed of spherical particles with a monomodal size distribution is investigated theoretically within the context of the van der Waals approximation for polydisperse fluids. It is shown how the binodals,…
We analyze a homogenization limit for the linear wave equation of second order. The spatial operator is assumed to be of divergence form with an oscillatory coefficient matrix $a^\varepsilon$ that is periodic with characteristic length…