Related papers: Kinetic Activation Relaxation Technique
The process of finding activated transitions in localized spin systems with continuous degrees of freedom is developed based on a magnetic variant of the Activation-Relaxation Technique (mART). In addition to the description of the method…
Kinetic Monte Carlo (kMC) simulations have emerged as a key tool for microkinetic modeling in heterogeneous catalysis and other materials applications. Systems, where site-specificity of all elementary reactions allows a mapping onto a…
The potential energy surface (PES) of Lennard-Jones clusters is investigated using the activation-relaxation technique (ART). This method defines events in the configurational energy landscape as a two-step process: (a) a configuration is…
We are faced with convex quadratic programing in many contexts related to control theory, economy and robotics. In this paper, we introduce a new active set algorithm for solving such problems and analyze its possible advantages. The…
This work presents Kinodynamic Adaptive Robot Coordination (K-ARC), a novel algorithm for multi-robot kinodynamic planning. Our experimental results show the capability of K-ARC to plan for up to 32 planar mobile robots, while achieving up…
We present a method to model the interaction and the dynamics of atoms excited to Rydberg states. We show a way to solve the optical Bloch equations for laser excitation of the frozen gas in good agreement with the experiment. A second…
We present a multi-lattice kinetic Monte Carlo (kMC) approach that efficiently describes the atomistic dynamics of morphological transitions between commensurate structures at crystal surfaces. As an example we study the reduction of a…
The over-relaxation approach is an alternative to the Jin-Xin relaxation method (Jin and Xin [1]) in order to apply the equilibrium source term in a more precise way (Coulette et al. [2, 3]). This is also a key ingredient of the…
Monte Carlo methods are state-of-the-art when it comes to dosimetric computations in radiotherapy. However, the execution time of these methods suffers in high-collisional regimes. We address this problem by introducing a kinetic-diffusion…
In the last few years, much efforts have gone into developing universal machine-learning potentials able to describe interactions for a wide range of structures and phases. Yet, as attention turns to more complex materials including alloys,…
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…
Recent years have seen a growing interest in the thermodynamic cost of dissipative structures formed by active particles. Given the strong finite-size effects of such systems, it is essential to develop efficient numerical approaches that…
A kinetic Monte Carlo (KMC) method is used to study the structural properties and dynamics of a supercooled binary Lennard-Jones liquid around the glass transition temperature. This technique permits us to explore the potential energy…
Lattice kinetic Monte Carlo simulations have become a vital tool for predictive quality atomistic understanding of complex surface chemical reaction kinetics over a wide range of reaction conditions. In order to expand their practical value…
Hydrogen embrittlement (HE) poses a significant challenge in the mechanical integrity of iron and its alloys. This study explores the influence of hydrogen atoms on two distinct grain boundaries (GBs), $\Sigma37$ and $\Sigma3$, in…
A kinetic over-relaxation minimizer, based on a lattice version of the Boltzmann equation is presented. The method is validated against standard Metropolis Monte Carlo, and proves very effective in attaining (global) minima of classical…
This paper presents a class of one-dimensional cellular automata (CA) models on traffic flows, featuring nonlocal look-ahead interactions. We develop kinetic Monte Carlo (KMC) algorithms to simulate the dynamics. The standard KMC method can…
We determine the critical layer thickness for the appearance of misfit dislocations as a function of the misfit between the lattice constants of the substrate and the adsorbate from Kinetic Monte Carlo (KMC) simulations of heteroepitaxial…
Time-dependent kinetic models are ubiquitous in computational science and engineering. The underlying integro-differential equations in these models are high-dimensional, comprised of a six--dimensional phase space, making simulations of…
Kinetic traps are a notorious problem in equilibrium statistical mechanics, where temperature quenches ultimately fail to bring the system to low energy configurations. Using multifarious self-assembly as a model system, we introduce a…