Related papers: A Semiclassical Model for Molecular Localization i…
We present a semiclassical study of the spectrum of a few-body system consisting of two short-range interacting bosonic particles in one dimension, a particular case of a general class of integrable many-body systems where the energy…
The fragmentation of diatomic molecules under a stochastic force is investigated both classically and quantum mechanically, focussing on their dissociation probabilities. It is found that the quantum system is more robust than the classical…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
Wave localization is ubiquitous in disordered media -- from amorphous materials, where soft-mode localization is closely related to materials failure, to semi-conductors, where Anderson localization leads to metal-insulator transition. Our…
We use a spin-1/2 model to analyze tunnelling in a double well system coupled to an external reservoir. We consider different noise sources such as fluctuations on the height and central position of the barrier and propose an experiment to…
This paper is a follow-up of our recent papers \cite{CS08} and \cite{CS09} covering the two-particle Anderson model. Here we establish the phenomenon of Anderson localisation for a quantum $N$-particle system on a lattice $\Z^d$ with…
Two-dimensional Molecular Dynamics simulations are used to model the free surface flow of spheres falling down an inclined chute. The interaction between the particles in our model is assumed to be subjected to the Hertzian contact force…
Spatial diffusion of particles in periodic potential models has provided a good framework for studying the role of chaos in global properties of classical systems. Here a bidimensional "soft" billiard, classically modeled from an optical…
A class of two-species ({\it three-states}) bimolecular diffusion-limited models of classical particles with hard-core reacting and diffusing in a hypercubic lattice of arbitrary dimension is investigated. The manifolds on which the…
Slow dynamics in an amorphous quasi-two-dimensional complex plasma, comprised of microparticles of two different sizes, was studied experimentally. The motion of individual particles was observed using video microscopy, and the self-part of…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
We present a new semiclassical technique which relies on replacing complicated classical manifold structure with simpler manifolds, which are then evaluated by the usual semiclassical rules. Under circumstances where the original manifold…
In this letter we study dynamical tunneling in highly excited symmetric molecules. The role of classical phase space structures like resonances and chaos on the tunneling splittings are illustrated using the water molecule as an example. It…
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…
Bimolecular binding rate constants are often used to describe the association of large molecules, such as proteins. In this paper, we analyze a model for such binding rates that includes the fact that pairs of molecules can bind only in…
A semiclassical Bohr-Sommerfeld approximation is derived for an N-particle, two-mode Bose-Hubbard system modeling a Bose-Einstein condensate in a double-well potential. This semiclassical description is based on the `classical' dynamics of…
The dynamic behavior of a partially wetting polymer droplet driven over a nanostructured interface is studied using molecular dynamics simulations. We consider the bead-spring model to represent a polymeric liquid that partially wets a…
A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method describes monomers and short-range dimer…
We consider a simple quantum model of atom-molecule conversion where bosonic atoms can combine into diatomic molecules and vice versa. The many-particle system can be expressed in terms of the generators a deformed $SU(2)$ algebra, and the…
A model multilevel molecule described by two sets of rotational internal energy levels of different parity and degenerate ground states, coupled by a constant interaction, is considered, by assuming that the random collisions in a gas of…