Stability of asynchronous variational integrators
computational solid mechanicsdichotomyharmonic oscillatorlinear stabilitymolecular dynamicsmultiple time stepsnumerical experimentssymplectic integratorvariational integrator
Stability problems for finite-dimensional Hamiltonian and Lagrangian systems (37J25) Discretization methods and integrators (symplectic, variational, geometric, etc.) for dynamical systems (37M15) Stability and convergence of numerical methods for ordinary differential equations (65L20) Numerical methods for Hamiltonian systems including symplectic integrators (65P10) Numerical nonlinear stabilities in dynamical systems (65P40) Molecular physics (81V55) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)
The authors study the linear stability of fully asynchronous variational integrators, i.e. symplectic integrators derived from a discrete variational principle admitting multiple time steps. One goal is to explain the different behaviour of these methods when they are applied in the context of molecular dynamics simulation and of computational solid mechanics, respectively. In the first case resonance instabilities often severely restrict the relative size of the time steps, whereas this effect very rarely appears in the latter case. The authors provide a rigorous theoretical analysis of the case that a harmonic oscillator with one degree of freedom whose potential energy decomposes into a stiff and a soft part is integrated with two different time steps. Based on these theoretical results and some numerical experiments, they offer an explanation of the above mentioned dichotomy, namely that weak long-range forces often present in molecular dynamics applications are the origin of the observed instabilities.
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