Computer simulation of solid C60 using multiple time-step algorithms

Abstract

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.