Related papers: Replica-Exchange Molecular Dynamics Simulations fo…
We investigate the lattice spacing dependence of the equilibration time for a recently proposed multiscale thermalization algorithm for Markov chain Monte Carlo simulations. The algorithm uses a renormalization-group matched coarse lattice…
Semi-empirical molecular dynamics is used to simulate several gaseous atomic hydrogen interactions with hydrocarbon grains in space: recoil, adsorption, diffusion, chemisorption and recombination into molecular hydrogen. Their probabilities…
We combine Creutz energy conservation with Kawasaki spin exchange to simulate the microcanonical dynamics of a system of interacting particles. Relaxation occurs via Glauber spin-flip activation using a self-consistent temperature.…
We investigate the stationary and dynamic properties of the celebrated Nos\'e-Hoover dynamics of many-body interacting Hamiltonian systems, with an emphasis on the effect of inter-particle interactions. To this end, we consider a model…
A simple reweighting scheme is proposed for Monte Carlo simulations of interacting particle systems, permitting one to study various parameter values in a single study, and improving efficiency by an order of magnitude. Unlike earlier…
This paper describes an algorithm for selecting parameter values (e.g. temperature values) at which to measure equilibrium properties with Parallel Tempering Monte Carlo simulation. Simple approaches to choosing parameter values can lead to…
Sampling complex potential energies is one of the most pressing challenges of contemporary computational science. Inspired by recent efforts that use quantum effects and discretized Feynman's path integrals to overcome large barriers we…
We simulate dynamic mechanical analysis experiments for the Kob-Andersen binary Lennard-Jones system. For this, the SLLOD algorithm with time-dependent strain rates is applied to give a sinusoidally varying strain at different densities and…
The present work introduces a simple, yet effective particle coalescing procedure for two-dimensional SPH simulations with spatially varying resolution. In addition to the regular conservation properties of former algorithms concerning the…
The thermal radiative transfer equations model temperature evolution through a background medium as a result of radiation. When a large number of particles are absorbed in a short time scale, the dynamics tend to a non-linear diffusion-type…
We propose a new recursive procedure to estimate the microcanonical density of states in multicanonical Monte Carlo simulations which relies only on measurements of moments of the energy distribution, avoiding entirely the need for energy…
The simulated tempering (ST) is an important method to deal with systems whose phase spaces are hard to sample ergodically. However, it uses accepting probabilities weights which often demand involving and time consuming calculations. Here…
While gradient-based discrete samplers are effective in sampling from complex distributions, they are susceptible to getting trapped in local minima, particularly in high-dimensional, multimodal discrete distributions, owing to the…
Aiming to approach the thermodynamical properties of hard-core systems by standard molecular dynamics simulation, we propose setting a repulsive constant-force for overlapping particles. That is, the discontinuity of the pair potential is…
In this letter, we provide a microscopic model for the ultrafast remagnetization of atomic moments already quenched above Stoner-Curie temperature by a strong laser fluence. Combining first principles density functional theory, atomistic…
Long ranged electrostatic interactions are time consuming to calculate in molecular dynamics and Monte-Carlo simulations. We introduce an algorithmic framework for simulating charged particles which modifies the dynamics so as to allow…
We present a new reduced-order computational method for the molecular dynamics simulation of entangled polymer systems. The polymer chains are modeled as continuous Gaussian chains. Our algorithm is based on the application of the molecular…
We establish a general Langevin Dynamics model of interacting, single-domain magnetic nanoparticles in liquid suspension at finite temperature. The model couples the LLG equation for the moment dynamics with the mechanical rotation and…
The Cooperative Motion Algorithm is an efficient lattice method to simulate dense polymer systems and is often used with two different criteria to generate a Markov chain in the configuration space. While the first method is the…
It has been reported recently that the equipartition theorem is violated in molecular dynamics simulations with periodic boundary condition [Shirts et al, J. Chem. Phys. 125, 164102 (2006)]. This effect is associated with the conservation…