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Quantum chemical reaction dynamics on a highly parallel supercomputer

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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.

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Author notes

  1. Steven A. Cuccaro

    Present address: IDA/SRC, 17100 Science Drive, 20715, Bowie, MD, USA

  2. Paul G. Hipes

    Present address: , 2338 Redwood Road, 07076, Scotch Plains, NJ, USA

Authors and Affiliations

  1. Arthur Amos Noyes Laboratory of Chemical Physics, Division of Chemistry and Chemical Engineering, California Institute of Technology, 91125, Pasadena, CA, USA

    Yi-Shuen Mark Wu, Steven A. Cuccaro, Paul G. Hipes & Aron Kuppermann

Authors
  1. Yi-Shuen Mark Wu
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  2. Steven A. Cuccaro
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  3. Paul G. Hipes
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  4. Aron Kuppermann
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Additional information

Work performed in partial fulfillment of the requirements for the Ph.D. degree in Chemistry at the California Institute of Technology.

Contribution number 8209

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Wu, YS.M., Cuccaro, S.A., Hipes, P.G. et al. Quantum chemical reaction dynamics on a highly parallel supercomputer. Theoret. Chim. Acta 79, 225–239 (1991). https://doi.org/10.1007/BF01113694

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  • DOI: https://doi.org/10.1007/BF01113694

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