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A coarse-grain parallel implementation of the direct SCF method

✍ Scribed by Hans P. Lüthi; John E. Mertz; Martin W. Feyereisen; Jan E. Almlöf

Publisher
John Wiley and Sons
Year
1992
Tongue
English
Weight
475 KB
Volume
13
Category
Article
ISSN
0192-8651

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✦ Synopsis

A coarse-grain, parallel approach to direct Hartree-Fock calculations is presented and discussed. The suggested scheme allows for a near asymptotic speedup involving a very low parallelization overhead without compromising the vector performance of vector-parallel architectures. A shared-memory MIMD implementation, for which very high speeds of computation have been achieved, is discussed in detail.

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