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On the role of parallel architecture supercomputers in time-dependent approaches to quantum scattering |
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| Authors: | David K. Hoffman Omar A. Sharafeddin Donald J. Kouri Michael Carter Naresh Nayar John Gustafson |
| Affiliation: | (1) Department of Chemistry and Ames Laboratory, Iowa State University, 50011 Ames, Iowa, USA;(2) Department of Chemistry and Department of Physics, University of Houston, 77204-5641 Houston, Texas, USA;(3) Applied Mathematical Sciences, Ames Laboratory and Scalable Computing Facility, Iowa State University, 50011 Ames, Iowa, USA |
| Abstract: | Summary Results of our initial study of the use of parallel architecture super-computers in solving time-dependent quantum scattering equations are reported. The specific equations solved are obtained from the time-dependent Lippmann-Schwinger integral equation by means of a quadrature approximation to the time integral. This leads to a modified Cayley transform algorithm in which the primary computational step is a matrix-vector multiplication. Implementation has been carried out both for the MasPar MP-1 and the NCUBE 6400 parallel machines. The codes are written in a modular form that greatly facilitates porting from one machine architecture to another. Both parallel machines prove to be more powerful for this application than the serial architecture VAX 8650. Specific analysis of machine performance is given.Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. 2-7405-ENG-82. This research was supported by the Division of Chemical Sciences and Applied Mathematical Sciences, Office of Basic Energy SciencesR.A. Welch Predoctoral Fellow under R.A. Welch Foundation Grant E-608Supported in part under National Science Foundation Grant CHE89-07429 |
| Keywords: | Wave packets Integral equations Parallel computing |
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