Quantum Chemical Reaction Dynamics

This section describes the research efforts and progress made for the implementation and performance of the quantum mechanical reactive scattering application (3D-REACT) across CASA heterogeneous computer environments with nodes that can reside at geographically different locations. This is a scientifically and technically important application. The formalism uses a symmetrized hyperspherical coordinate technique for the calculation of accurate cross sections in reactive collisions of an atom with a diatomic molecule [1-3]. The goal was to quantify the requirements for efficient network implementation of the parallel 3D-REACT application that perform explicit communication. In addition to quantifying these requirements for different problem sizes and different machines, it was desired to develop an analytical model to explain the behavior of the 3D-REACT application on the CASA network environment.