Abstract
Some models for the parallel organization of quantum reactive computer codes are discussed. The need for articulating the parallelism at different levels is examined and possible solutions are worked out by analyzing the structure of related theoretical and computational approaches. For the reduced dimensionality program, for which the solution of the bound state problem needs little cpu time, a multilevel task farm parallelization over the angle at the upper level and over the propagation at the lower level was found to be appropriate. On the contrary, for the full dimensional method the solution of the bound state problem is time consuming and has to be parallelized. In this case, a different model has been adopted: the calculations of the surface functions relative to a given subset of sectors have been grouped together and the subsets have been distributed for parallel calculation using a single program multiple data model.
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© 1996 Springer-Verlag Berlin Heidelberg
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Laganà, A., Crocchianti, S., de Aspuru, G.O., Gargano, R., Parker, G.A. (1996). Parallel time independent quantum calculations of atom diatom reactivity. In: Dongarra, J., Madsen, K., Waśniewski, J. (eds) Applied Parallel Computing Computations in Physics, Chemistry and Engineering Science. PARA 1995. Lecture Notes in Computer Science, vol 1041. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-60902-4_39
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DOI: https://doi.org/10.1007/3-540-60902-4_39
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