Fast and Flexible Coupled Cluster Implementation
dc.contributor.author | Asadchev, Andrey | |
dc.contributor.author | Gordon, Mark | |
dc.contributor.author | Gordon, Mark | |
dc.contributor.department | Chemistry | |
dc.date | 2018-02-17T08:48:00.000 | |
dc.date.accessioned | 2020-06-30T01:21:26Z | |
dc.date.available | 2020-06-30T01:21:26Z | |
dc.date.copyright | Tue Jan 01 00:00:00 UTC 2013 | |
dc.date.issued | 2013-07-01 | |
dc.description.abstract | <p>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.</p> | |
dc.description.comments | <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> | |
dc.format.mimetype | application/pdf | |
dc.identifier | archive/lib.dr.iastate.edu/chem_pubs/602/ | |
dc.identifier.articleid | 1595 | |
dc.identifier.contextkey | 7947678 | |
dc.identifier.s3bucket | isulib-bepress-aws-west | |
dc.identifier.submissionpath | chem_pubs/602 | |
dc.identifier.uri | https://dr.lib.iastate.edu/handle/20.500.12876/15077 | |
dc.language.iso | en | |
dc.source.bitstream | archive/lib.dr.iastate.edu/chem_pubs/602/0-L_2013_Gordon_FastFlexible.pdf|||Sat Jan 15 01:14:42 UTC 2022 | |
dc.source.bitstream | archive/lib.dr.iastate.edu/chem_pubs/602/2013_Gordon_FastFlexible.pdf|||Sat Jan 15 01:14:43 UTC 2022 | |
dc.source.uri | 10.1021/ct400054m | |
dc.subject.disciplines | Chemistry | |
dc.title | Fast and Flexible Coupled Cluster Implementation | |
dc.type | article | |
dc.type.genre | article | |
dspace.entity.type | Publication | |
relation.isAuthorOfPublication | 1a5927c0-5a5f-440e-86e0-9da8dc6afda0 | |
relation.isOrgUnitOfPublication | 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11 |