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A massively parallel approach to the quasiclassical reactive scattering

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Abstract

The suitability of massively parallel architectures for carrying out efficient calculations of quasiclassical rate constants for atom-diatom reactive processes has been investigated. Problems related to the parallel structuring of the computational procedure, fixed and scaled speed-ups, efficiency factors and their dependence upon the size of the problem, and the number of processors are discussed.

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Authors and Affiliations

  1. CNUCE, Italian National Research Council, Via S. Maria 36, 56126, Pisa, Italy

    R. Baraglia, R. Ferrini, D. Laforenza & R. Perego

  2. Dip. di Chimica, Università di Perugia, Via Elce di Sotto 8, 06100, Perugia, Italy

    A. Laganà

  3. Centro di Calcolo, Università di Perugia, Piazza dell'Università 2, 06100, Perugia, Italy

    O. Gervasi

Authors
  1. R. Baraglia
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  2. R. Ferrini
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  3. D. Laforenza
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  4. R. Perego
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  5. A. Laganà
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  6. O. Gervasi
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Baraglia, R., Ferrini, R., Laforenza, D. et al. A massively parallel approach to the quasiclassical reactive scattering. J Math Chem 11, 1–11 (1992). https://doi.org/10.1007/BF01164191

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  • DOI: https://doi.org/10.1007/BF01164191

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