Related papers: Atomistic simulations of rare events using gentles…

We study slow dynamics of particles moving in a matrix of immobile obstacles using molecular dynamics simulations. The glass transition point decreases drastically as the obstacle density increases. At higher obstacle densities, the…

It is well known that energy dissipation and finite size can deeply affect the dynamics of granular matter, often making usual hydrodynamic approaches problematic. Here we report on the experi-mental investigation of a small model system,…

We report extensive simulation studies of phase behaviour in single component systems of particles interacting via a core-softened interparticle potential. Two recently proposed examples of such potentials are considered; one in which the…

Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome…

We have calculated the migration barriers for surface diffusion on Tungsten. Our results form a self-sufficient parameterization for Kinetic Monte Carlo simulations of arbitrarily rough atomic tungsten surfaces, as well as nanostructures…

We analyze the displacements of the particles of a glass-forming molecular liquid perpendicular to a confining solid surface, using extensive molecular dynamics simulations with atomistic models. In the vicinity of an attractive surface,…

We study thermodynamic processes in contact with a heat bath that may have an arbitrary time-varying periodic temperature profile. Within the framework of stochastic thermodynamics, and for models of thermo-dynamic engines in the idealized…

Using collision driven discrete molecular dynamics (DMD), we investigate the thermodynamics and dynamics of systems of 500 dumbbell molecules interacting by a purely repulsive ramp-like discretized potential, consisting of $n$ steps of…

A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…

We present a method to study rare nonadiabatic dynamics in open quantum systems using transition path sampling and quantum jump trajectories. As with applications of transition path sampling to classical dynamics, the method does not rely…

We develop a variational formalism in order to study the structure of low energy spectra of frustrated quantum spin systems. It is first applied to trial wavefunctions of ladders with one spin-1/2 on each site. We determine energy minima of…

We develop an efficient parallel multiscale method that bridges the atomistic and mesoscale regimes, from nanometer to micron and beyond, via concurrent coupling of atomistic simulation and mesoscopic dynamics. In particular, we combine an…

In simplified models of glasses we clarify the existence of two different kinds of activated dynamics, which coexist, with one of the two dominating over the other. One is the energy barrier hopping that is typically used to picture…

Using Monte Carlo simulations we investigate some new aspects of the phase diagram and the behavior of the diffusion coefficient in an associating lattice gas (ALG) model on different regions of the phase diagram. The ALG model combines a…

Saddle points provide a hierarchical view of the energy landscape, revealing transition pathways and interconnected basins of attraction, and offering insight into the global structure, metastability, and possible collective mechanisms of…

Molecular dynamics simulations have become essential in many areas of atomistic modelling from drug discovery to materials science. They provide critical atomic-level insights into key dynamical events experiments cannot easily capture.…

Many-body systems relaxing to equilibrium can exhibit complex dynamics even if their steady state is trivial. At low temperatures or high densities their evolution is often dominated by steric hindrances affecting particle motion [1,2,3].…

We present results of a simulation study of inelastic hard-disks vibrated in a vertical container. An Event-Driven Molecular Dynamics method is developed for studying the onset of convection. Varying the relevant parameters (inelasticity,…

Soft condensed matter structures often challenge us with complex many-body phenomena governed by collective modes spanning wide spatial and temporal domains. In order to successfully tackle such problems mesoscopic coarse-grained (CG)…

Steady states are invaluable in the study of dynamical systems. High-dimensional dynamical systems, due to a separation of time-scales, often evolve towards a lower dimensional manifold $M$. We introduce an approach to locate saddle points…