Computer simulation of solid C60 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 C60. 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.