A Family of Symplectic Integrators: Stability, Accuracy, and Molecular Dynamics Applications

DOI10.1137/S1064827595282350zbMath0868.65055MaRDI QIDQ3124026

Guihua Zhang, Robert D. Skeel, Tamar Schlick

Publication date: 14 July 1997

Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)

zbMATH Keywords

trapezoidstabilitymolecular dynamicssymplectic integratorsimplicit midpointleapfrogCowell-NumerovStrömer-Verlet

Mathematics Subject Classification ID

Nonlinear ordinary differential equations and systems (34A34) Stability and convergence of numerical methods for ordinary differential equations (65L20) Numerical methods for initial value problems involving ordinary differential equations (65L05) Multistep, Runge-Kutta and extrapolation methods for ordinary differential equations (65L06)

Related Items

Implicit-explicit Runge-Kutta methods for time-dependent partial differential equations ⋮ Cheap implicit symplectic integrators ⋮ Adaptive multi-stage integrators for optimal energy conservation in molecular simulations ⋮ On an asymptotic method for computing the modified energy for symplectic methods ⋮ Nonlinear resonance artifacts in molecular dynamics simulations ⋮ A variational integrator for the discrete element method ⋮ MOCOKI: a Monte Carlo approach for optimal control in the force of a linear kinetic model ⋮ Symmetric, explicit numerical integrator for molecular dynamics equations of motion with a generalized friction ⋮ Exact evolution of time-reversible symplectic integrators and their phase errors for the harmonic oscillator ⋮ Stability of asynchronous variational integrators ⋮ A unified operator splitting approach for multi-scale fluid-particle coupling in the lattice Boltzmann method ⋮ Numerical experiments on the modulation theory for the nonlinear atomic chain ⋮ DFT modal analysis of spectral element methods for the 2D elastic wave equation ⋮ On energy conservation of the simplified Takahashi-Imada method ⋮ ارائه فرمول بندی جدید جهت برونیابی پاسخ میدان موج لرزهای و مشتقات آن ⋮ A parallel-in-time implementation of the Numerov method for wave equations ⋮ Letter to the editor: Comments on ``Numerical instability due to varying time steps in explicit wave propagation and mechanics calculations by Joseph P. Wright ⋮ On Molecular Dynamics Algorithms ⋮ Image-based point-cloud Hamiltonian dynamic analysis for biomechanical systems ⋮ Stochastic theory of the classical molecular dynamics method ⋮ Preservation of adiabatic invariants under symplectic discretization ⋮ Symplectic integration with floating-point arithmetic and other approximations ⋮ Masking resonance artifacts in force-splitting methods for biomolecular simulations by extrapolative Langevin dynamics