The orbital-specific-virtual local coupled cluster singles and doubles method
We extend the orbital-specific-virtual tensor factorization, introduced for local Møller-Plesset perturbation theory in Ref. [ J. Yang , Y. Kurashige , F. R. Manby and G. K. L. Chan , J. Chem. Phys. 134 , 044123 ( 2011 ) 10.1063/1.3528935 ] , to local coupled cluster singles and doubles theory (OSV-...
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| Veröffentlicht in: | The Journal of chemical physics 2012-04, Vol.136 (14), p.144105-144105-16 |
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| container_end_page | 144105-16 |
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| container_issue | 14 |
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| container_title | The Journal of chemical physics |
| container_volume | 136 |
| creator | Yang, Jun Chan, Garnet Kin-Lic Manby, Frederick R. Schütz, Martin Werner, Hans-Joachim |
| description | We extend the orbital-specific-virtual tensor factorization, introduced for local Møller-Plesset perturbation theory in Ref.
[
J. Yang
,
Y. Kurashige
,
F. R. Manby
and
G. K. L. Chan
,
J. Chem. Phys.
134
,
044123
(
2011
)
10.1063/1.3528935
]
, to local coupled cluster singles and doubles theory (OSV-LCCSD). The method is implemented by modifying an efficient projected-atomic-orbital local coupled cluster program (PAO-LCCSD) described recently,
[
H.-J. Werner
and
M. Schütz
,
J. Chem. Phys.
135
,
144116
(
2011
)
10.1063/1.3641642
]
. By comparison of both methods we find that the compact representation of the amplitudes in the OSV approach affords various advantages, including smaller computational time requirements (for comparable accuracy), as well as a more systematic control of the error through a single energy threshold. Overall, the OSV-LCCSD approach together with an MP2 correction yields small domain errors in practical calculations. The applicability of the OSV-LCCSD is demonstrated for molecules with up to 73 atoms and realistic basis sets (up to 2334 basis functions). |
| doi_str_mv | 10.1063/1.3696963 |
| format | Article |
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[
J. Yang
,
Y. Kurashige
,
F. R. Manby
and
G. K. L. Chan
,
J. Chem. Phys.
134
,
044123
(
2011
)
10.1063/1.3528935
]
, to local coupled cluster singles and doubles theory (OSV-LCCSD). The method is implemented by modifying an efficient projected-atomic-orbital local coupled cluster program (PAO-LCCSD) described recently,
[
H.-J. Werner
and
M. Schütz
,
J. Chem. Phys.
135
,
144116
(
2011
)
10.1063/1.3641642
]
. By comparison of both methods we find that the compact representation of the amplitudes in the OSV approach affords various advantages, including smaller computational time requirements (for comparable accuracy), as well as a more systematic control of the error through a single energy threshold. Overall, the OSV-LCCSD approach together with an MP2 correction yields small domain errors in practical calculations. The applicability of the OSV-LCCSD is demonstrated for molecules with up to 73 atoms and realistic basis sets (up to 2334 basis functions).</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.3696963</identifier><identifier>PMID: 22502499</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>Amplitudes ; Clusters ; Control systems ; Factorization ; Mathematical analysis ; Perturbation theory ; Representations ; Tensors</subject><ispartof>The Journal of chemical physics, 2012-04, Vol.136 (14), p.144105-144105-16</ispartof><rights>2012 American Institute of Physics</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c474t-84a4961a7d82924e4262c73d2789b44547dd7ba866297812798012f3042c25523</citedby><cites>FETCH-LOGICAL-c474t-84a4961a7d82924e4262c73d2789b44547dd7ba866297812798012f3042c25523</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,790,1553,4497,27903,27904</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/22502499$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Yang, Jun</creatorcontrib><creatorcontrib>Chan, Garnet Kin-Lic</creatorcontrib><creatorcontrib>Manby, Frederick R.</creatorcontrib><creatorcontrib>Schütz, Martin</creatorcontrib><creatorcontrib>Werner, Hans-Joachim</creatorcontrib><title>The orbital-specific-virtual local coupled cluster singles and doubles method</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>We extend the orbital-specific-virtual tensor factorization, introduced for local Møller-Plesset perturbation theory in Ref.
[
J. Yang
,
Y. Kurashige
,
F. R. Manby
and
G. K. L. Chan
,
J. Chem. Phys.
134
,
044123
(
2011
)
10.1063/1.3528935
]
, to local coupled cluster singles and doubles theory (OSV-LCCSD). The method is implemented by modifying an efficient projected-atomic-orbital local coupled cluster program (PAO-LCCSD) described recently,
[
H.-J. Werner
and
M. Schütz
,
J. Chem. Phys.
135
,
144116
(
2011
)
10.1063/1.3641642
]
. By comparison of both methods we find that the compact representation of the amplitudes in the OSV approach affords various advantages, including smaller computational time requirements (for comparable accuracy), as well as a more systematic control of the error through a single energy threshold. Overall, the OSV-LCCSD approach together with an MP2 correction yields small domain errors in practical calculations. The applicability of the OSV-LCCSD is demonstrated for molecules with up to 73 atoms and realistic basis sets (up to 2334 basis functions).</description><subject>Amplitudes</subject><subject>Clusters</subject><subject>Control systems</subject><subject>Factorization</subject><subject>Mathematical analysis</subject><subject>Perturbation theory</subject><subject>Representations</subject><subject>Tensors</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNqFkU1LxDAQhoMo7rp68A9Ij3qoJpM0HxdBFr9gxct6LmmSupW0qU0r-O_tsl1vIgMzc3h4D8-L0DnB1wRzekOuKVfj0AM0J1iqVHCFD9EcYyCp4pjP0EmMHxhjIoAdoxlAhoEpNUcv641LQldUvfZpbJ2pysqkX1XXD9onPphxmzC03tnE-CH2rkti1bx7FxPd2MSGodj-tes3wZ6io1L76M6mu0BvD_fr5VO6en18Xt6tUsME61PJNFOcaGElKGCOAQcjqAUhVcFYxoS1otCSc1BCEhBKYgIlxQwMZBnQBbrc5bZd-Bxc7PO6isZ5rxsXhpgTChQIIVj8j2KSAeOSyxG92qGmCzF2rszbrqp19z1C-VZ0TvJJ9MheTLFDUTv7S-7NjsDtDohmdNtXofk7bewgnzrI9x3QH0JtiuE</recordid><startdate>20120414</startdate><enddate>20120414</enddate><creator>Yang, Jun</creator><creator>Chan, Garnet Kin-Lic</creator><creator>Manby, Frederick R.</creator><creator>Schütz, Martin</creator><creator>Werner, Hans-Joachim</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7U5</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope></search><sort><creationdate>20120414</creationdate><title>The orbital-specific-virtual local coupled cluster singles and doubles method</title><author>Yang, Jun ; Chan, Garnet Kin-Lic ; Manby, Frederick R. ; Schütz, Martin ; Werner, Hans-Joachim</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c474t-84a4961a7d82924e4262c73d2789b44547dd7ba866297812798012f3042c25523</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Amplitudes</topic><topic>Clusters</topic><topic>Control systems</topic><topic>Factorization</topic><topic>Mathematical analysis</topic><topic>Perturbation theory</topic><topic>Representations</topic><topic>Tensors</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Yang, Jun</creatorcontrib><creatorcontrib>Chan, Garnet Kin-Lic</creatorcontrib><creatorcontrib>Manby, Frederick R.</creatorcontrib><creatorcontrib>Schütz, Martin</creatorcontrib><creatorcontrib>Werner, Hans-Joachim</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Yang, Jun</au><au>Chan, Garnet Kin-Lic</au><au>Manby, Frederick R.</au><au>Schütz, Martin</au><au>Werner, Hans-Joachim</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The orbital-specific-virtual local coupled cluster singles and doubles method</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2012-04-14</date><risdate>2012</risdate><volume>136</volume><issue>14</issue><spage>144105</spage><epage>144105-16</epage><pages>144105-144105-16</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>We extend the orbital-specific-virtual tensor factorization, introduced for local Møller-Plesset perturbation theory in Ref.
[
J. Yang
,
Y. Kurashige
,
F. R. Manby
and
G. K. L. Chan
,
J. Chem. Phys.
134
,
044123
(
2011
)
10.1063/1.3528935
]
, to local coupled cluster singles and doubles theory (OSV-LCCSD). The method is implemented by modifying an efficient projected-atomic-orbital local coupled cluster program (PAO-LCCSD) described recently,
[
H.-J. Werner
and
M. Schütz
,
J. Chem. Phys.
135
,
144116
(
2011
)
10.1063/1.3641642
]
. By comparison of both methods we find that the compact representation of the amplitudes in the OSV approach affords various advantages, including smaller computational time requirements (for comparable accuracy), as well as a more systematic control of the error through a single energy threshold. Overall, the OSV-LCCSD approach together with an MP2 correction yields small domain errors in practical calculations. The applicability of the OSV-LCCSD is demonstrated for molecules with up to 73 atoms and realistic basis sets (up to 2334 basis functions).</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>22502499</pmid><doi>10.1063/1.3696963</doi><tpages>1</tpages><oa>free_for_read</oa></addata></record> |
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| issn | 0021-9606 1089-7690 |
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| source | AIP Journals Complete; AIP Digital Archive; Alma/SFX Local Collection |
| subjects | Amplitudes Clusters Control systems Factorization Mathematical analysis Perturbation theory Representations Tensors |
| title | The orbital-specific-virtual local coupled cluster singles and doubles method |
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