Parallel strategies for four-atom quantum dynamics calculations

摘要

A parallel method for computing the action of the Hamiltonian operator for a four-atom system is presented. In this algorithm, the data is distributed to the processors according to the value of one of the radial coordinates. While most of the work is local to each processor, for each iteration of the Hamiltonian, a series of parallel matrix multiplications must be performed. The topology of the data communication is a simple ring. Timings are presented and the scaling of the algorithm is discussed. Finally, more sophisticated extensions of this simple algorithm are outlined.