Fast and Flexible Coupled Cluster Implementation

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Date
2013-07-01
Authors
Asadchev, Andrey
Gordon, Mark
Gordon, Mark
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Chemistry
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Chemistry
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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Reprinted (adapted) with permission from Journal of Chemical Theory and Computation 9 (2013): 3385, doi:10.1021/ct400054m. Copyright 2013 American Chemical Society.

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