Related papers: Structural relaxation in atomic clusters: Master e…
Monte Carlo simulations are used to study the magnetic relaxation of a system of single domain particles with dipolar interactions modeled by a chain of Heisenberg classical spins. We show that the so-called $T\ln(t/\tau_0)$ method can be…
It is now possible to routinely perform atomistic simulations at the microsecond timescale. In the present work, we exploit this for a model binary Lennard-Jones glass to study structural relaxation at a timescale spanning up to 80…
The low-energy structures of mixed Ar--Xe and Kr--Xe Lennard-Jones clusters are investigated using a newly developed parallel Monte Carlo minimization algorithm with specific exchange moves between particles or trajectories. Tests on the…
We study the 38-atom Lennard-Jones cluster with parallel tempering Monte Carlo methods in the microcanonical and molecular dynamics ensembles. A new Monte Carlo algorithm is presented that samples rigorously the molecular dynamics ensemble…
Stationary points (SPs) of the potential energy landscapes can be classified by their Morse index, i.e., the number of negative eigenvalues of the Hessian evaluated at the SPs. In understanding chemical clusters through their potential…
Structural excitations of model Lennard-Jones glass systems are investigated using the Activation-Relaxation-Technique (ART), which explores the potential energy landscape of a local minimum energy configuration by converging to a nearby…
The number of earthquakes as a function of magnitude decays as a power law. This trend is usually justified using spring-block models, where slips with the appropriate global statistics have been numerically observed. However, prominent…
It is analyzed whether the potential energy landscape of a glass-forming system can be effectively mapped on a random model which is described in statistical terms. For this purpose we generalize the simple trap model of Bouchaud and…
We use molecular dynamics simulation to study the relationship between structure and dynamics in supercooled binary Lennard--Jones nanoparticles over a range of particle sizes. The glass transition temperature of the nanoparticles is found…
This work is a further development of an approach to the description of relaxation processes in complex systems on the basis of the p-adic analysis. We show that three types of relaxation fitted into the Kohlrausch-Williams-Watts law, the…
Polymorphism rationalizes how processing can control the final structure of a material. The rugged free-energy landscape and exceedingly slow kinetics in the solid state have so far hampered computational investigations. We report for the…
Particles interacting with short-ranged potentials have attracted increasing interest, partly for their ability to model mesoscale systems such as colloids interacting via DNA or depletion. We consider the free energy landscape of such…
The ground state of interlayer Josephson vortex systems is investigated on the basis of a simplified Lawrence-Doniach model in which spatial dependence of the gauge field and the amplitude of superconducting order parameter is not taken…
We analyze one thousand independent equilibrium trajectories of a system of 155 Lennard Jones particles to separate in a model-free approach the role of temperature and the role of the explored potential energy landscape basin depth in the…
We formally extend the energy landscape approach for the thermodynamics of liquids to account for saddle points. By considering the extensive nature of macroscopic potential energies, we derive the scaling behavior of saddles with system…
Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…
An oft-used concept in modeling macromolecules is the free energy landscape, obtained by coarse-graining a vast number of microstates into a low-dimensional mesh of mesostates. If the landscape contains two or more local minima…
A microscopic model of adsorption in cluster forming systems with competing interaction is considered. The adsorption process is described by the master equation and modelled by a kinetic Monte Carlo method. The evolution of the particle…
The topography of the free energy landscape in phase space of a dense hard sphere system characterized by a discretized free energy functional of the Ramakrishnan-Yussouff form is investigated numerically using a ``microcanonical'' Monte…
We review recent results on the potential energy landscape (PES) of model liquids. The role of saddle-points in the PES in connecting dynamics to statics is investigated, confirming that a change between minima-dominated and…