Parallel direct four-index transformations |
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Authors: | Adrian T. Wong Robert J. Harrison Alistair P. Rendell |
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Affiliation: | (1) Pacific Northwest Laboratory, P.O. Box 999, 99352 Richland, WA, USA;(2) Daresbury Laboratory, Daresbury, WA4 4AD Warrington, UK;(3) Present address: Supercomputer Facility, Australian National University, 0200 Canberra, ACT, Australia |
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Abstract: | Summary Two parallel direct integral transformation algorithms are presented. Specific attention is directed to producing transformed integrals containing at least two active orbital indices. The number of active orbitals is typically much less than the total number of molecular orbitals reflecting the requirements of a wide range of correlated electronic structure methods. Sample direct second-order Møller-Plesset theory calculations are reported. For situations where multipassing of the integrals is required, superlinear speedup is obtained by exploiting the increase in global memory. As a consequence, for morphine in a 6-31G basis, a speedup of over 25 is observed in scaling from 32 to 512 processors.Pacific Northwest Laboratory is operated for the U.S. Department of Energy by Battelle Memorial Institute under contract DE-AC06-76RL0 1830 |
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Keywords: | Parallel Four-index transformation Mø ller-Plesset |
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