Related papers: A variational approach to London dispersion intera…
In this work, a second order smoothed particle hydrodynamics is derived for the study of relativistic heavy ion collisions. The hydrodynamical equation of motion is formulated in terms of the variational principle. In order to describe the…
We present a time-dependent variational approach with the multiple Davydov $D_2$ trial state to simulate the dynamics of light-matter systems when the field is in a coherent state with an arbitrary finite mean photon number. The variational…
The structural and elastic properties of orthorhombic black phosphorus have been investigated using first-principles calculations based on density functional theory. The structural parameters have been calculated using the local density…
Trapping macromolecules is impoartant for the study of their conformations, interactions, dynamics and kinetic processes. Here, we develop a variational approach which self-consistently introduces a mean force that controls the…
Evidence suggests that the transport rate of a passive particle at long timescales is enhanced due to interactions with the surrounding active ones in a size- and composition-dependent manner. Using a system of particles with different…
Non-covalent interactions are essential in the description of soft matter, including materials of technological importance and biological molecules. In density-functional theory, common approaches fail to describe dispersion forces, an…
The peculiar crystal structure of one-dimensional molecular solids originates from packing of an array of molecules in which intermolecular interactions are dominantly dispersive, including hydrogen-bond, van der Waals and London-type…
In this work we obtain analytical expressions for the non-additivity effects in the dispersive interaction between two atoms and perfectly conducting surface of arbitrary shape in the non-retarded regime. We show that this three bodies…
We analyze van der Waals interactions between two rigid polymers with sequence-specific, anisotropic polarizabilities along the polymer backbones, so that the dipole moments fluctuate parallel to the polymer backbones. Assuming that each…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
A model of polar fluid is studied theoretically. The interaction potential, in addition to dipole-dipole term, possesses a dispersion contribution of the van der Waals-London form. It is found that when the dispersion force is comparable to…
A generalized Van der Waals approach is developed for anisotropic fluids in disordered porous media. As the reference system a hard spherocylinder fluid in a disordered porous medium is considered and described in the framework of the…
We investigate the occurrence of waterlike thermodynamic and dynamic anomalous behavior in a one dimensional lattice gas model. The system thermodynamics is obtained using the transfer matrix technique and anomalies on density and…
Motivated by recent experiments, we model the dynamics of bright solitons formed by cold gases in quasi-1D traps. A dynamical variational ansatz captures the far-from equilibrium excitations of these solitons. Due to a separation of scales,…
We consider the dispersion interaction between two ground-state hydrogen atoms, interacting with the quantum electromagnetic field in the vacuum state, in the presence of an external static electric field, both in the nonretarded and in the…
A unified approach to the calculation of dispersive forces on ground-state bodies and atoms is given. It is based on the ground-state Lorentz force density acting on the charge and current densities attributed to the polarization and…
We consider a bilayer of dipolar bosons in which the polarization of dipoles are perpendicular to the planes. Using accurate static structure factor $S(q)$ data from hypernetted-chain calculation for single layer dipolar bosons we construct…
One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extraction of any other observable of interest, besides the energy,…
The van der Waals (vdW) density functional (vdW-DF) method [ROPP 78, 066501 (2015)] describes dispersion or vdW binding by tracking the effects of an electrodynamic coupling among pairs of electrons and their associated exchange-correlation…