Fast and Flexible Coupled Cluster Implementation

Date
2013-07-01
Authors
Asadchev, Andrey
Gordon, Mark
Gordon, Mark
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Chemistry
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Abstract

A new coupled cluster singles and doubles with triples correction, CCSD(T), algorithm is presented. The new algorithm is implemented in object oriented C++, has a low memory footprint, fast execution time, low I/O overhead, and a flexible storage backend with the ability to use either distributed memory or a file system for storage. The algorithm is demonstrated to work well on single workstations, a small cluster, and a high-end Cray computer. With the new implementation, a CCSD(T) calculation with several hundred basis functions and a few dozen occupied orbitals can run in under a day on a single workstation. The algorithm has also been implemented for graphical processing unit (GPU) architecture, giving a modest improvement. Benchmarks are provided for both CPU and GPU hardware.

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<p>Reprinted (adapted) with permission from <em>Journal of Chemical Theory and Computation</em> 9 (2013): 3385, doi:<a href="http://dx.doi.org/10.1021/ct400054m" target="_blank">10.1021/ct400054m</a>. Copyright 2013 American Chemical Society.</p>
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