Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation
In this paper, we present a chain-of-sphere implementation of the external exchange term, the computational bottleneck of coupled-cluster calculations at the singles and doubles level. This implementation is compared to standard molecular orbital, atomic orbital and resolution of identity implementa...
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ftpubman:oai:pure.mpg.de:item_3264843 2023-08-27T04:11:25+02:00 Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation Dutta, A. Neese, F. Izsák, R. 2018-06-01 http://hdl.handle.net/21.11116/0000-0007-6E41-5 eng eng info:eu-repo/semantics/altIdentifier/doi/10.1080/00268976.2017.1416201 http://hdl.handle.net/21.11116/0000-0007-6E41-5 Molecular Physics info:eu-repo/semantics/article 2018 ftpubman https://doi.org/10.1080/00268976.2017.1416201 2023-08-02T00:24:25Z In this paper, we present a chain-of-sphere implementation of the external exchange term, the computational bottleneck of coupled-cluster calculations at the singles and doubles level. This implementation is compared to standard molecular orbital, atomic orbital and resolution of identity implementations of the same term within the ORCA package and turns out to be the most efficient one for larger molecules, with a better accuracy than the resolution-of-identity approximation. Furthermore, it becomes possible to perform a canonical CC calculation on a tetramer of nucleobases in 17 days, 20 hours. Article in Journal/Newspaper Orca Max Planck Society: MPG.PuRe Molecular Physics 116 11 1428 1434 |
institution |
Open Polar |
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Max Planck Society: MPG.PuRe |
op_collection_id |
ftpubman |
language |
English |
description |
In this paper, we present a chain-of-sphere implementation of the external exchange term, the computational bottleneck of coupled-cluster calculations at the singles and doubles level. This implementation is compared to standard molecular orbital, atomic orbital and resolution of identity implementations of the same term within the ORCA package and turns out to be the most efficient one for larger molecules, with a better accuracy than the resolution-of-identity approximation. Furthermore, it becomes possible to perform a canonical CC calculation on a tetramer of nucleobases in 17 days, 20 hours. |
format |
Article in Journal/Newspaper |
author |
Dutta, A. Neese, F. Izsák, R. |
spellingShingle |
Dutta, A. Neese, F. Izsák, R. Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation |
author_facet |
Dutta, A. Neese, F. Izsák, R. |
author_sort |
Dutta, A. |
title |
Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation |
title_short |
Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation |
title_full |
Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation |
title_fullStr |
Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation |
title_full_unstemmed |
Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation |
title_sort |
accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation |
publishDate |
2018 |
url |
http://hdl.handle.net/21.11116/0000-0007-6E41-5 |
genre |
Orca |
genre_facet |
Orca |
op_source |
Molecular Physics |
op_relation |
info:eu-repo/semantics/altIdentifier/doi/10.1080/00268976.2017.1416201 http://hdl.handle.net/21.11116/0000-0007-6E41-5 |
op_doi |
https://doi.org/10.1080/00268976.2017.1416201 |
container_title |
Molecular Physics |
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116 |
container_issue |
11 |
container_start_page |
1428 |
op_container_end_page |
1434 |
_version_ |
1775354192169271296 |