ISSN:
1432-2234
Keywords:
Reactive scattering
;
Hyperspherical coordinates
;
Parallel supercomputer
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary In this paper we describe the solution of the quantum mechanical equation for the scattering of an atom by a diatomic molecule on a high-performance distributed-memory parallel supercomputer, using the method of symmetrized hyperspherical coordinates and local hyperspherical surface functions. We first cast the problem in a format whose inherent parallelism can be exploited effectively. We next discuss the practical implementation of the parallel programs that were used to solve the problem. The benchmark results and timing obtained from the Caltech/JPL Mark IIIfp hypercube are competitive with the CRAY X-MP, CRAY 2 and CRAY Y-MP supercomputers. These results demonstrate that such highly parallel architectures permit quantum scattering calculations with high efficiency in parallel fashion and should allow us to study larger, more complicated chemical systems. Future extensions to this approach are discussed.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113694
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