Search results for "Verlet integration"
showing 4 items of 4 documents
Iterative Reconstruction of Memory Kernels.
2017
In recent years, it has become increasingly popular to construct coarse-grained models with non-Markovian dynamics to account for an incomplete separation of time scales. One challenge of a systematic coarse-graining procedure is the extraction of the dynamical properties, namely, the memory kernel, from equilibrium all-atom simulations. In this article, we propose an iterative method for memory reconstruction from dynamical correlation functions. Compared to previously proposed noniterative techniques, it ensures by construction that the target correlation functions of the original fine-grained systems are reproduced accurately by the coarse-grained system, regardless of time step and disc…
Multiple time step integrators and momentum conservation
1997
Abstract By use of the standard Liouville operator formalism, we derive a new symplectic multiple time step integrator for Hamiltonian systems with disparate masses, which, in contrast to previous algorithms, conserves the total momentum exactly, and is only moderately slower. The new scheme is tested numerically by application to Molecular Dynamics simulations of a polymer melt whose monomers have different masses, and compared to earlier algorithms.
Many-particle dynamics and intershell effects in Wigner molecules
2011
We apply classical molecular dynamics within the velocity Verlet algorithm to examine the formation dynamics of Wigner crystals in two-dimensional harmonic oscillators. Using a large ensemble of initial conditions as well as different freezing mechanisms, we obtain reliable information on the energies and probabilities of stable and metastable configurations, their formation dynamics, and their stability. Wigner-crystal configurations of up to 30 particles are presented and the dynamics of transition processes, e.g., intershell effects, are analyzed.
Computer Simulations of Undercooled Fluids and Glasses
2007
An introduction to the Molecular Dynamics (MD) simulation of chemically realistic models for undercooled fluids and glasses is given, emphasizing silicatic materials such as molten silicon dioxide and its mixtures with sodium oxide and aluminium oxide, and comparing the simulation results to experimental data whenever possible.