Related papers: Energy Stable Scheme for Random Batch Molecular Dy…
The random batch Ewald (RBE) is an efficient and accurate method for molecular dynamics (MD) simulations of physical systems at the nano-/micro- scale. The method shows great potential to solve the computational bottleneck of long-range…
We develop a random batch Ewald (RBE) method for molecular dynamics simulations of particle systems with long-range Coulomb interactions, which achieves an $O(N)$ complexity in each step of simulating the $N$-body systems. The RBE method is…
Constant potential molecular dynamics simulation plays important role for applications of electrochemical systems, yet the calculation of charge fluctuation on electrodes remains a computational bottleneck. We propose a highly scalable,…
We develop an accurate, highly efficient and scalable random batch Ewald (RBE) method to conduct simulations in the isothermal-isobaric ensemble (the NPT ensemble) for charged particles in a periodic box. After discretizing the Langevin…
Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…
Quasi two-dimensional Coulomb systems have drawn widespread interest. The reduced symmetry of these systems leads to complex collective behaviors, yet simultaneously poses significant challenges for particle-based simulations. In this…
When a molecule contains more than a few atoms, its full-dimensional dynamics becomes untractable, especially when introducing temperature effects. In such a case, it can be interesting to focus only on a few degrees of freedom and to model…
We propose a fast method for the calculation of short-range interactions in molecular dynamics simulations. The so-called random-batch list method is a stochastic version of the classical neighbor-list method to avoid the construction of a…
A fundamental and intrinsic property of any device or natural system is its relaxation time relax, which is the time it takes to return to equilibrium after the sudden change of a control parameter [1]. Reducing $tau$ relax , is frequently…
In Navier-Stokes turbulence, a bottleneck effect in the energy cascade near the viscous cutoff causes an overshoot in the energy spectrum, or spectral bump, relative to Kolmogorov's -5/3 scaling. A similar overshoot occurs in large-eddy…
We propose a novel Skew Gradient Embedding (SGE) framework for systematically reformulating thermodynamically consistent partial differential equation (PDE) models-capturing both reversible and irreversible processes-as generalized gradient…
The goal of magnetic fusion research is to extract the power released by fusion reactions and carried by the product of these reactions, liberated at energies of the order of a few MeV. The feasibility of fusion energy production relies on…
In this paper, we first propose a filter-based continuous Ensemble Eddy Viscosity (EEV) model for stochastic turbulent flow problems. We then propose a generic algorithm for a family of fully discrete, grad-div regularized, efficient…
This paper proposes high-order accurate well-balanced (WB) energy stable (ES) adaptive moving mesh finite difference schemes for the shallow water equations (SWEs) with non-flat bottom topography. To enable the construction of the ES…
We present a new method for introducing stable non-equilibrium concentration gradients in molecular dynamics simulations of mixtures. This method extends earlier Reverse Non-Equilibrium Molecular Dynamics (RNEMD) methods which use kinetic…
The embedded atom method (EAM) is one of the most widely used many-body, short-range potentials in molecular dynamics simulations, particularly for metallic systems. To enhance the efficiency of calculating these short-range interactions,…
This paper develops high-order well-balanced (WB) energy stable (ES) finite difference schemes for multi-layer (the number of layers $M\geqslant 2$) shallow water equations (SWEs) on both fixed and adaptive moving meshes, extending our…
The energetic electrons (EEs) generated through auxiliary heating have been found to destabilize various Alfven eigenmodes (AEs) in recent experiments, which in turn lead to the EE transport and degrade the plasma energy confinement. In…
An energy stable finite element scheme within arbitrary Lagrangian Eulerian (ALE) framework is derived for simulating the dynamics of millimetric droplets in contact with solid surfaces. Supporting surfaces considered may exhibit…
We study the exact solution for a two-mode model describing coherent coupling between atomic and molecular Bose-Einstein condensates (BEC), in the context of the Bethe ansatz. By combining an asymptotic and numerical analysis, we identify…