Parallel spin-orbit coupled configuration interaction
A parallel spin-orbit configuration interaction (SOCI) code has been developed. This code, named P-SOCI, is an extension of an existing sequential SOCI program and permits solution to heavy-element systems requiring both explicit spin-orbit (SO) effects and significant electron correlation. The rela...
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| Veröffentlicht in: | Computer physics communications 2000-06, Vol.128 (1-2), p.128-138 |
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| container_title | Computer physics communications |
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| creator | Tilson, J.L. Ermler, W.C. Pitzer, R.M. |
| description | A parallel spin-orbit configuration interaction (SOCI) code has been developed. This code, named P-SOCI, is an extension of an existing sequential SOCI program and permits solution to heavy-element systems requiring both explicit spin-orbit (SO) effects and significant electron correlation. The relativistic procedure adopted here is an ab initio conventional configuration interaction (CI) method that constructs a Hamiltonian matrix in a double-group-adapted basis. P-SOCI enables solutions to problems far larger than possible with the original code by exploiting the resources of large massively parallel processing computers (MPP). This increase in capability permits not only the continued inclusion of explicit spin-orbit effects but now also a significant amount of non-dynamic and dynamic correlation as is necessary for a good description of heavy-element systems. |
| doi_str_mv | 10.1016/S0010-4655(00)00061-8 |
| format | Article |
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(ANL), Argonne, IL (United States)</creatorcontrib><title>Parallel spin-orbit coupled configuration interaction</title><title>Computer physics communications</title><description>A parallel spin-orbit configuration interaction (SOCI) code has been developed. This code, named P-SOCI, is an extension of an existing sequential SOCI program and permits solution to heavy-element systems requiring both explicit spin-orbit (SO) effects and significant electron correlation. The relativistic procedure adopted here is an ab initio conventional configuration interaction (CI) method that constructs a Hamiltonian matrix in a double-group-adapted basis. P-SOCI enables solutions to problems far larger than possible with the original code by exploiting the resources of large massively parallel processing computers (MPP). This increase in capability permits not only the continued inclusion of explicit spin-orbit effects but now also a significant amount of non-dynamic and dynamic correlation as is necessary for a good description of heavy-element systems.</description><subject>Actinide chemistry</subject><subject>ALKYL BENZENESULFONATES</subject><subject>Computational chemistry</subject><subject>COMPUTER CODES</subject><subject>CONFIGURATION INTERACTION</subject><subject>ELECTRON CORRELATION</subject><subject>GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE</subject><subject>L-S COUPLING</subject><subject>Parallel computing</subject><subject>PARALLEL PROCESSING</subject><subject>Spin-orbit CI</subject><issn>0010-4655</issn><issn>1879-2944</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2000</creationdate><recordtype>article</recordtype><recordid>eNqFkE9LxDAQxYMouK5-BKFeRA_VSdMk7Ulk8R8sKKjnkKZTjXSbmqSC3952K149zTD83uPNI-SYwgUFKi6fASikueD8DOAcAARNix2yoIUs06zM812y-EP2yUEIHyMkZckWhD9pr9sW2yT0tkudr2xMjBv6Futxdo19G7yO1nWJ7SJ6bab9kOw1ug149DuX5PX25mV1n64f7x5W1-vU5FTEtJFFU9UNMmgKI2Wha5ZXdUWrmnGdo85gvHDBGPJSQplxoQ2UjBkNwItMsyU5mX1diFYFYyOa9zFVhyaqMs8kFSNzOjO9d58Dhqg2NhhsW92hG4LKpBCQyWIE-Qwa70Lw2Kje243234qCmopU2yLV1JICUNsi1aS7mnU4fvpl0U9BsDNYWz_lqJ39x-EHtfR6Fg</recordid><startdate>20000601</startdate><enddate>20000601</enddate><creator>Tilson, J.L.</creator><creator>Ermler, W.C.</creator><creator>Pitzer, R.M.</creator><general>Elsevier B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SC</scope><scope>8FD</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope><scope>OTOTI</scope></search><sort><creationdate>20000601</creationdate><title>Parallel spin-orbit coupled configuration interaction</title><author>Tilson, J.L. ; Ermler, W.C. ; Pitzer, R.M.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c416t-f78fbdfe30f8c778ad34bdb1bd35a4ea20ad35633e59709256ac0933ca00582a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2000</creationdate><topic>Actinide chemistry</topic><topic>ALKYL BENZENESULFONATES</topic><topic>Computational chemistry</topic><topic>COMPUTER CODES</topic><topic>CONFIGURATION INTERACTION</topic><topic>ELECTRON CORRELATION</topic><topic>GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE</topic><topic>L-S COUPLING</topic><topic>Parallel computing</topic><topic>PARALLEL PROCESSING</topic><topic>Spin-orbit CI</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Tilson, J.L.</creatorcontrib><creatorcontrib>Ermler, W.C.</creatorcontrib><creatorcontrib>Pitzer, R.M.</creatorcontrib><creatorcontrib>Argonne National Lab. 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(ANL), Argonne, IL (United States)</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Parallel spin-orbit coupled configuration interaction</atitle><jtitle>Computer physics communications</jtitle><date>2000-06-01</date><risdate>2000</risdate><volume>128</volume><issue>1-2</issue><spage>128</spage><epage>138</epage><pages>128-138</pages><issn>0010-4655</issn><eissn>1879-2944</eissn><abstract>A parallel spin-orbit configuration interaction (SOCI) code has been developed. This code, named P-SOCI, is an extension of an existing sequential SOCI program and permits solution to heavy-element systems requiring both explicit spin-orbit (SO) effects and significant electron correlation. The relativistic procedure adopted here is an ab initio conventional configuration interaction (CI) method that constructs a Hamiltonian matrix in a double-group-adapted basis. P-SOCI enables solutions to problems far larger than possible with the original code by exploiting the resources of large massively parallel processing computers (MPP). This increase in capability permits not only the continued inclusion of explicit spin-orbit effects but now also a significant amount of non-dynamic and dynamic correlation as is necessary for a good description of heavy-element systems.</abstract><cop>United States</cop><pub>Elsevier B.V</pub><doi>10.1016/S0010-4655(00)00061-8</doi><tpages>11</tpages></addata></record> |
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| identifier | ISSN: 0010-4655 |
| ispartof | Computer physics communications, 2000-06, Vol.128 (1-2), p.128-138 |
| issn | 0010-4655 1879-2944 |
| language | eng |
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| source | Elsevier ScienceDirect Journals |
| subjects | Actinide chemistry ALKYL BENZENESULFONATES Computational chemistry COMPUTER CODES CONFIGURATION INTERACTION ELECTRON CORRELATION GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE L-S COUPLING Parallel computing PARALLEL PROCESSING Spin-orbit CI |
| title | Parallel spin-orbit coupled configuration interaction |
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