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Complex generalized minimal residual algorithm for iterative solution of quantum-mechanical reactive scattering equationsComplex dense matrices corresponding to the D + H2 and O + HD reactions were solved using a complex generalized minimal residual (GMRes) algorithm described by Saad and Schultz (1986) and Saad (1990). To provide a test case with a different structure, the H + H2 system was also considered. It is shown that the computational effort for solutions with the GMRes algorithm depends on the dimension of the linear system, the total energy of the scattering problem, and the accuracy criterion. In several cases with dimensions in the range 1110-5632, the GMRes algorithm outperformed the LAPACK direct solver, with speedups for the linear equation solution as large as a factor of 23.
Document ID
19930035835
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Chatfield, David C.
(NASA Ames Research Center Moffett Field, CA, United States)
Reeves, Melissa S.
(NASA Ames Research Center Moffett Field, CA, United States)
Truhlar, Donald G.
(U.S. Army, High Performance Computing Research Center; Minnesota Univ. Minneapolis, United States)
Duneczky, Csilla
(Kansas State Univ. Manhattan, United States)
Schwenke, David W.
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 15, 2013
Publication Date
December 1, 1992
Publication Information
Publication: Journal of Chemical Physics
Volume: 97
Issue: 11
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
93A19832
Funding Number(s)
CONTRACT_GRANT: NSF CHE-89-22048
CONTRACT_GRANT: DAAL03-89-C-0038
Distribution Limits
Public
Copyright
Other

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