Multiple time scale simulation of a flexible model of CO2

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Abstract
The reference system propagator algorithm of Tuckerman et al. is applied to a simple model of flexible CO2. The forces are broken up according to three different time scales corresponding to the internal motion, short‐range impulsive collisions, and long‐range interactions, and three time steps are introduced to integrate the equations of motion. The use of this scheme allows a factor of 8 to 12 to be saved in CPU time over standard integration schemes.