The Computation of Rotational and Vibrational Spectrum of Van Der Waals Molecules on Cray-T3D

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Title: The Computation of Rotational and Vibrational Spectrum of Van Der Waals Molecules on Cray-T3D
Creators: Wu, Xudong T.; Korambath, Prakashan P.; Hayes, Edward F.; Tomasic, Zdenko; Sorensen, Danny
Issue Date: 1996
Publisher: Ohio State University
Abstract: The bound states of Van Der Waals Molecules are computed using iterative eigenvalue solver implicitly Restarted Lanezos Method (IRLM). In this application two techniques two used to make the calculation more efficient. First Chebychev preconditioning is used to speedup the convergence. Secondly tensor product technique is used program is many times faster than eispack routines. The parallelization of the program on Cray-T3D shows that the program also scales well on multi-processor supercomputers.
Description: Author Institution: Dept. of Chemistry, The Ohio State University; Dept of Mechematical Sciences, Rice University
URI: http://hdl.handle.net/1811/13627
Other Identifiers: 1996-TC-08
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