Parallel Computing in Semiclassical Dynamics Simulation of Photochemical Reactions

The application of the semiclassical dynamics simulation on a parallel computer has been found to be a challenge. The most time consumable computations in this large scale simulation package are the calculations of the Hamiltonian matrix elements, determination of eigenvalues and eigenvectors of complex symmetric matrices, and evaluations of the first derivatives of various quantities with respect Cartesian coordinate.This paper outlines various strategies for the parallelization of these tasks. These techniques have been used in a recently developed computer simulation model for investigation of photochemical reactions induced by ultrafast laser pulses. The application of this parallel code is presented on one important photochemical reaction; response of C60 to ultrafast laser pulse.