Journal of Chemical Physics, Vol.101, No.3, 2421-2431, 1994
Computer-Simulation of Solid C-60 Using Multiple Time-Step Algorithms
The reversible reference system propagator algorithm (r-RESPA), based on a Trotter factorization of the classical propagator, is tested in a molecular dynamics simulation of solid C-60 We show how, with an appropriate subdivision of the interaction potential and with a careful balancing of the integration parameters, one can adopt large time steps and impressively efficient r-RESPA integrators which yield the same dynamics obtained by means of the small time-step Verlet algorithm. The results presented here show that the use of r-RESPA integrators speeds up the simulation by a factor of between 20-40 with respect to the standard Verlet algorithms.