A space-time multilevel method for molecular dynamics simulations (Q2382840)

The presented method is a multiscale approach based on the space-time variational multilevel principle for molecular systems characterized by diverse spatial and temporal scales and is intended to accelerate time integration of MD equations. The method is implicit in space and time and is reported to use 10--50 times larger time steps than usually explicit methods do and to provide improved stability. The waveform relaxation scheme is used, the formulation of the coarse grained model is based on the variational principle and the time integration is performed using the Newmark predictor-corrector method. Numerical examples are shown.