Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code
An automated procedure for calculating second-order elastic constants for crystalline systems of any symmetry using the CRYSTAL program is described. Second derivatives with respect to strain are evaluated numerically from analytical gradients. The internal co-ordinates are re-optimized with each ap...
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| Veröffentlicht in: | Computer physics communications 2009-10, Vol.180 (10), p.1753-1759 |
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| container_title | Computer physics communications |
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| creator | Perger, W.F. Criswell, J. Civalleri, B. Dovesi, R. |
| description | An automated procedure for calculating second-order elastic constants for crystalline systems of any symmetry using the CRYSTAL program is described. Second derivatives with respect to strain are evaluated numerically from analytical gradients. The internal co-ordinates are re-optimized with each applied strain. Point group symmetry is exploited to reduce the number of needed deformations according to Laue classes. A set of test cases covering many of the crystal classes is used to document the numerical accuracy of the scheme, and to define default values of the computational parameters so as to reduce the input file to a single keyword. |
| doi_str_mv | 10.1016/j.cpc.2009.04.022 |
| format | Article |
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Second derivatives with respect to strain are evaluated numerically from analytical gradients. The internal co-ordinates are re-optimized with each applied strain. Point group symmetry is exploited to reduce the number of needed deformations according to Laue classes. A set of test cases covering many of the crystal classes is used to document the numerical accuracy of the scheme, and to define default values of the computational parameters so as to reduce the input file to a single keyword.</description><identifier>ISSN: 0010-4655</identifier><identifier>EISSN: 1879-2944</identifier><identifier>DOI: 10.1016/j.cpc.2009.04.022</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>Constants ; Elastic ; Second-order</subject><ispartof>Computer physics communications, 2009-10, Vol.180 (10), p.1753-1759</ispartof><rights>2009 Elsevier B.V.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c328t-a7bbf4d24fbf564e1532f09632d2571f7a8c5fd73264dd720f1a2efdfc2b69a33</citedby><cites>FETCH-LOGICAL-c328t-a7bbf4d24fbf564e1532f09632d2571f7a8c5fd73264dd720f1a2efdfc2b69a33</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0010465509001453$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27901,27902,65306</link.rule.ids></links><search><creatorcontrib>Perger, W.F.</creatorcontrib><creatorcontrib>Criswell, J.</creatorcontrib><creatorcontrib>Civalleri, B.</creatorcontrib><creatorcontrib>Dovesi, R.</creatorcontrib><title>Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code</title><title>Computer physics communications</title><description>An automated procedure for calculating second-order elastic constants for crystalline systems of any symmetry using the CRYSTAL program is described. Second derivatives with respect to strain are evaluated numerically from analytical gradients. The internal co-ordinates are re-optimized with each applied strain. Point group symmetry is exploited to reduce the number of needed deformations according to Laue classes. A set of test cases covering many of the crystal classes is used to document the numerical accuracy of the scheme, and to define default values of the computational parameters so as to reduce the input file to a single keyword.</description><subject>Constants</subject><subject>Elastic</subject><subject>Second-order</subject><issn>0010-4655</issn><issn>1879-2944</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2009</creationdate><recordtype>article</recordtype><recordid>eNp9kE1LAzEQhoMoWKs_wFtO3nbN1266eCrFLygIWhFPIZtMMCXdrUmq-O9NqWdP884wz8A8CF1SUlNC2-t1bbamZoR0NRE1YewITehMdhXrhDhGE0IoqUTbNKfoLKU1IUTKjk_Q27yv_OCzH7HRweyCLnHAo8MQdMreYDMOKeshp_3QxJ_ShOAHwKlE2CT87fMHzh-AF8_vL6v5shAWztGJ0yHBxV-dote729XioVo-3T8u5svKcDbLlZZ974RlwvWuaQXQhjNHupYzyxpJndQz0zgrOWuFtZIRRzUDZ51hfdtpzqfo6nB3G8fPHaSsNj4ZCEEPMO6S4kIyKsvBKaKHRRPHlCI4tY1-o-OPokTtFaq1KgrVXqEiQhWFhbk5MFA--PIQVTIeBgPWRzBZ2dH_Q_8CyxZ6Og</recordid><startdate>20091001</startdate><enddate>20091001</enddate><creator>Perger, W.F.</creator><creator>Criswell, J.</creator><creator>Civalleri, B.</creator><creator>Dovesi, R.</creator><general>Elsevier B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SC</scope><scope>7U5</scope><scope>8FD</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope></search><sort><creationdate>20091001</creationdate><title>Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code</title><author>Perger, W.F. ; Criswell, J. ; Civalleri, B. ; Dovesi, R.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c328t-a7bbf4d24fbf564e1532f09632d2571f7a8c5fd73264dd720f1a2efdfc2b69a33</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2009</creationdate><topic>Constants</topic><topic>Elastic</topic><topic>Second-order</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Perger, W.F.</creatorcontrib><creatorcontrib>Criswell, J.</creatorcontrib><creatorcontrib>Civalleri, B.</creatorcontrib><creatorcontrib>Dovesi, R.</creatorcontrib><collection>CrossRef</collection><collection>Computer and Information Systems Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><jtitle>Computer physics communications</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Perger, W.F.</au><au>Criswell, J.</au><au>Civalleri, B.</au><au>Dovesi, R.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code</atitle><jtitle>Computer physics communications</jtitle><date>2009-10-01</date><risdate>2009</risdate><volume>180</volume><issue>10</issue><spage>1753</spage><epage>1759</epage><pages>1753-1759</pages><issn>0010-4655</issn><eissn>1879-2944</eissn><abstract>An automated procedure for calculating second-order elastic constants for crystalline systems of any symmetry using the CRYSTAL program is described. Second derivatives with respect to strain are evaluated numerically from analytical gradients. The internal co-ordinates are re-optimized with each applied strain. Point group symmetry is exploited to reduce the number of needed deformations according to Laue classes. A set of test cases covering many of the crystal classes is used to document the numerical accuracy of the scheme, and to define default values of the computational parameters so as to reduce the input file to a single keyword.</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.cpc.2009.04.022</doi><tpages>7</tpages></addata></record> |
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| ispartof | Computer physics communications, 2009-10, Vol.180 (10), p.1753-1759 |
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| source | Elsevier ScienceDirect Journals Complete |
| subjects | Constants Elastic Second-order |
| title | Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code |
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