相关论文: Hamiltonian and Alias-Free Hybrid Particle-Field M…

Hybrid particle-field molecular dynamics is a molecular simulation strategy wherein particles couple to a density field instead of through ordinary pair potentials. Traditionally considered a mean-field theory, a momentum and…

Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…

The hybrid particle-field molecular dynamics method is an efficient alternative to standard particle-based coarse grained approaches. In this work, we propose an automated protocol for optimisation of the effective parameters that define…

We present a multiscale hybrid particle-field scheme for the simulation of relaxation and diffusion behavior of soft condensed matter systems. It combines particle-based Brownian dynamics and field-based local dynamics in an adaptive sense…

We study the geometric particle-in-cell methods for an electrostatic hybrid plasma model. In this model, ions are described by the fully kinetic equations, electron density is determined by the Boltzmann relation, and space-charge effects…

We propose a hybrid deterministic and stochastic approach to achieve extended time scales in atomistic simulations that combines the strengths of molecular dynamics (MD) and Monte Carlo (MC) simulations in an easy-to-implement way. The…

The Hamiltonian dynamics of chains of nonlinearly coupled particles is numerically investigated in two and three dimensions. Simple, off-lattice homopolymer models are used to represent the interparticle potentials. Time averages of…

The Hamiltonian structures of several hybrid kinetic-fluid models are identified explicitly, upon considering collisionless Vlasov dynamics for the hot particles interacting with a bulk fluid. After presenting different pressure-coupling…

Our focus is on simulating the dynamics of non-interacting particles including the effects of an external potential, which, under certain assumptions, can be formally described by the Dean-Kawasaki equation. The Dean-Kawasaki equation can…

There are many interesting physical processes which involve the generation of high density plasmas in large volumes. However, when modeling these systems numerically, the large densities and volumes present a significant computational…

We present two generalized hybrid kinetic-Hall magnetohydrodynamics (MHD) models describing the interaction of a two-fluid bulk plasma, which consists of thermal ions and electrons, with energetic, suprathermal ion populations described by…

The quasi-neutral hybrid model with kinetic ions and fluid electrons is a promising approach for bridging the inherent multi-scale nature of many problems in space and laboratory plasmas. Here, a novel, implicit, particle-in-cell based…

We present a hybrid continuum-atomistic scheme which combines molecular dynamics (MD) simulations with on-the-fly machine learning techniques for the accurate and efficient prediction of multiscale fluidic systems. By using a Gaussian…

We propose a new explicit pseudo-energy and momentum conserving scheme for the time integration of Hamiltonian systems. The scheme, which is formally second-order accurate, is based on two key ideas: the integration during the time-steps of…

A new method is proposed for integrating the equations of motion of an elastic filament. In the standard finite-difference and finite-element formulations the continuum equations of motion are discretized in space and time, but it is then…

Common time-explicit numerical methods for kinetic simulations of plasmas in the low-collisions limit fall into two classes of algorithms: momentum conserving and energy conserving. Each has certain drawbacks. The PIC algorithm does not…

Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…

We present a novel approach to investigate the long-time stochastic dynamics of multi-dimensional classical systems, in contact with a heat-bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short and…

We develop a comprehensive Hamiltonian formulation for plasma dynamics that unifies collisionless gyrokinetic and collisional processes. Our framework rigorously describes the evolution of free energy and entropy during the transition from…

The particle-in-cell approach has proven effective at modeling neutron star and black hole magnetospheres from first principles, but global simulations are plagued with an unrealistically small separation between the scales where…