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Parallel computation of the MP2 energy on distributed memory computers

✍ Scribed by Antonio M. Márquez; Michel Dupuis

Publisher
John Wiley and Sons
Year
1995
Tongue
English
Weight
776 KB
Volume
16
Category
Article
ISSN
0192-8651

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✦ Synopsis

A parallel distributed implementation of the second-order Mdler-Plesset perturbation theory method, widely used in quantum chemistry, is presented. Parallelization strategy and performance for the HONDO quantum chemistry program running on a network of Unix computers are also discussed. Superlinear speedups are obtained through a combined use of the CPU and memory of the different processors. Performance for standard and direct algorithms are presented and discussed. A superdirect algorithm that eliminates the communication bottleneck during the integral transformation step is also proposed.

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