相关论文: Neighbor List Collision-Driven Molecular Dynamics …
Robustly handling collisions between individual particles in a large particle-based simulation has been a challenging problem. We introduce particle merging-and-splitting, a simple scheme for robustly handling collisions between particles…
Spherically-symmetric atom-centered descriptors of atomic environments have been widely used for constructing potential or free energy surfaces of atomistic and colloidal systems and to characterize local structures using machine learning…
With the approach of exascale computing era, particle-based models are becoming the focus of research due to their excellent scalability. We present a new code, Slurm, which implements the classic particle-in-cell algorithm for modeling…
We investigate a one-dimensional system of $N$ particles, initially distributed with random positions and velocities, interacting through binary collisions. The collision rule is such that there is a time after which the $N$ particles do…
Estimation of stochastic processes evolving in a random environment is of crucial importance for example to predict aircraft trajectories evolving in an unknown atmosphere. For fixed parameter, interacting particle systems are a convenient…
A new symplectic time-reversible algorithm for numerical integration of the equations of motion in magnetic liquids is proposed. It is tested and applied to molecular dynamics simulations of a Heisenberg spin fluid. We show that the…
In this paper, we propose a new ellipsoidal mixture model. This model is based a new probability density function belonging to the family of elliptical distributions and designed to model points spread around an ellipsoidal surface. Then,…
The combination of Markov state modeling (MSM) and molecular dynamics (MD) simulations has been shown in recent years to be a valuable approach to unravel the slow processes of molecular systems with increasing complexity. While the…
We introduce a Monte-Carlo algorithm for the simulation of charged particles moving in the continuum. Electrostatic interactions are not instantaneous as in conventional approaches, but are mediated by a constrained, diffusing electric…
Online data assimilation in time series models over a large spatial extent is an important problem in both geosciences and robotics. Such models are intrinsically high-dimensional, rendering traditional particle filter algorithms…
In the quest to understand how structure and dynamics are connected in glasses, a number of machine learning based methods have been developed that predict dynamics in supercooled liquids. These methods include both increasingly complex…
In this thesis, we develop multiscale models for particle simulations in population dynamics. These models are characterised by prescribing particle motion on two spatial scales: microscopic and macroscopic. At the microscopic level, each…
A novel Stochastic Event-Driven Molecular Dynamics (SEDMD) algorithm is developed for the simulation of polymer chains suspended in a solvent. The polymers are represented as chains of hard spheres tethered by square wells and interact with…
Machine learning potentials have achieved great success in accelerating atomistic simulations. Many of them relying on atom-centered local descriptors are natural for parallelization. More recent message passing neural network (MPNN) models…
The dynamics of sheared inelastic-hard-sphere systems are studied using non-equilibrium molecular dynamics simulations and direct simulation Monte Carlo. In the molecular dynamics simulations Lees-Edwards boundary conditions are used to…
We numerically investigate an adaptive version of the parareal algorithm in the context of molecular dynamics. This adaptive variant has been originally introduced in [F. Legoll, T. Lelievre and U. Sharma, SISC 2022]. We focus here on test…
We propose a computationally efficient nonlinear Model Predictive Control (NMPC) algorithm for safe, learning-based control. The system model is represented as an affine combination of basis functions with unknown parameters, and is subject…
Perfectly-Matched Layers (PML) are widely used in Particle-In-Cell simulations, in order to absorb electromagnetic waves that propagate out of the simulation domain. However, when charged particles cross the interface between the simulation…
We review a family of local algorithms that permit the simulation of charged particles with purely local dynamics. Molecular dynamics formulations lead to discretizations similar to those of ``particle in cell'' methods in plasma physics.…
We present a model for the motion of hard spherical particles on a two dimensional surface. The model includes both the interaction between the particles via collisions, as well as the interaction of the particles with the substrate. We…