Chemical reaction dynamics: integration of coupled sets of ordinary differential equations on the Caltech hypercube

Abstract

Use of the Caltech/JPL hypercube multicomputer to solve problems in chemical dynamics is the subject of this paper. The specific application is quantum mechanical atom diatomic molecule reactive scattering. One methodology for solving this dynamics problem on a sequential computer is based on symmetrized hyperspherical coordinates. We will discuss our strategy for implementing the hyperspherical coordinate methodology on the hypercube. In particular, the performance of a parallel integrator for the special system of ordinary differential equations which arises in this application is discussed.