An evaluation of the Gauss-Radau algorithm for the simulation of chemical dynamics (Q1335652)

This paper presents the results obtained from the comparison of the Verlet, Verlet leapfrog (VLPF), Gear variable time step (GVTS), Gear fixed time step (GFTS), Gauss-Radau, and Runge-Kutta algorithms for the studied system of equations. The system describes a one-dimensional chain of 10 bromine molecules \((\text{Br}_ 2)\), where the alternating weak intermolecular and strong intermolecular bonds are both described by Morse potentials. Studding into the times of local and normal mode relaxation and conservation of the constants of the motion facilitates a comparison of the integration techniques. It is found that the Gauss-Radau algorithm, which is not widely used in the simulation of chemical dynamics, generally affords a higher accuracy at an improved efficiency.