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Kristensen et al., 2013 - Google Patents

The divide–expand–consolidate MP2 scheme goes massively parallel

Kristensen et al., 2013

Document ID
6919223855370780914
Author
Kristensen K
Kjaergaard T
Høyvik I
Ettenhuber P
Jørgensen P
Jansik B
Reine S
Jakowski J
Publication year
Publication venue
Molecular Physics

External Links

Snippet

For large molecular systems conventional implementations of second order Møller–Plesset (MP2) theory encounter a scaling wall, both memory-and time-wise. We describe how this scaling wall can be removed. We present a massively parallel algorithm for calculating MP2 …
Continue reading at www.tandfonline.com (other versions)

Classifications

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    • G06F9/50—Allocation of resources, e.g. of the central processing unit [CPU]
    • G06F9/5061—Partitioning or combining of resources
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