Application of STO basis sets to the finite element method in quantum chemistry
<正> A new scheme combining the finite element method and the basis set expansion method in the framework of the finite element approach has been developed. The factors which affect the numerical accuracy of the solution of Hartree-Fock-Slater equation have been investigated, and the to...
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| Veröffentlicht in: | 自然科学进展：英文版 1997 (4), p.68-74 |
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| container_title | 自然科学进展：英文版 |
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| creator | 陈飞武 黎乐民 陈志达 刘执平 梁珍璇 |
| description | <正> A new scheme combining the finite element method and the basis set expansion method in the framework of the finite element approach has been developed. The factors which affect the numerical accuracy of the solution of Hartree-Fock-Slater equation have been investigated, and the total energies of H2 , H2, LiH, Li2. BH, N2 and CO molecules have been calculated. In comparison with the results obtained with the traditional finite element method, it can be found that the new approach produces more accurate results with less computational efforts. |
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The factors which affect the numerical accuracy of the solution of Hartree-Fock-Slater equation have been investigated, and the total energies of H2 , H2, LiH, Li2. BH, N2 and CO molecules have been calculated. In comparison with the results obtained with the traditional finite element method, it can be found that the new approach produces more accurate results with less computational efforts.</description><identifier>ISSN: 1002-0071</identifier><language>eng</language><subject>basis ; chemistry;Slater ; element ; finite ; function ; method;quantum</subject><ispartof>自然科学进展：英文版, 1997 (4), p.68-74</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://image.cqvip.com/vip1000/qk/85882X/85882X.jpg</thumbnail><link.rule.ids>315,781,785,4025</link.rule.ids></links><search><creatorcontrib>陈飞武;黎乐民;陈志达;刘执平;梁珍璇</creatorcontrib><title>Application of STO basis sets to the finite element method in quantum chemistry</title><title>自然科学进展：英文版</title><addtitle>Progress in Natural Science</addtitle><description>&lt;正&gt; A new scheme combining the finite element method and the basis set expansion method in the framework of the finite element approach has been developed. The factors which affect the numerical accuracy of the solution of Hartree-Fock-Slater equation have been investigated, and the total energies of H2 , H2, LiH, Li2. BH, N2 and CO molecules have been calculated. In comparison with the results obtained with the traditional finite element method, it can be found that the new approach produces more accurate results with less computational efforts.</description><subject>basis</subject><subject>chemistry;Slater</subject><subject>element</subject><subject>finite</subject><subject>function</subject><subject>method;quantum</subject><issn>1002-0071</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1997</creationdate><recordtype>article</recordtype><recordid>eNqVyjkOwjAQQFEXIBGWO0yPkMZsxiVCILoUpEcmTMig2A7xpOD2CIkLUP1X_IHKNOJygWj0SI1TeuKXW5OpfN-2DZdOOAaIFVyKHG4ucYJEkkAiSE1QcWAhoIY8BQFPUsc7cIBX74L0HsqaPCfp3lM1rFyTaPbrRM1Px-JwXpR1DI8Xh8e17di77n3dWjQbs95Zba3BNWpc_Xd_AEQDQOI</recordid><startdate>1997</startdate><enddate>1997</enddate><creator>陈飞武;黎乐民;陈志达;刘执平;梁珍璇</creator><scope>2RA</scope><scope>92L</scope><scope>CQIGP</scope><scope>~WA</scope></search><sort><creationdate>1997</creationdate><title>Application of STO basis sets to the finite element method in quantum chemistry</title><author>陈飞武;黎乐民;陈志达;刘执平;梁珍璇</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-chongqing_primary_6907574891997040103</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1997</creationdate><topic>basis</topic><topic>chemistry;Slater</topic><topic>element</topic><topic>finite</topic><topic>function</topic><topic>method;quantum</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>陈飞武;黎乐民;陈志达;刘执平;梁珍璇</creatorcontrib><collection>中文科技期刊数据库</collection><collection>中文科技期刊数据库-CALIS站点</collection><collection>中文科技期刊数据库-7.0平台</collection><collection>中文科技期刊数据库- 镜像站点</collection><jtitle>自然科学进展：英文版</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>陈飞武;黎乐民;陈志达;刘执平;梁珍璇</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Application of STO basis sets to the finite element method in quantum chemistry</atitle><jtitle>自然科学进展：英文版</jtitle><addtitle>Progress in Natural Science</addtitle><date>1997</date><risdate>1997</risdate><issue>4</issue><spage>68</spage><epage>74</epage><pages>68-74</pages><issn>1002-0071</issn><abstract>&lt;正&gt; A new scheme combining the finite element method and the basis set expansion method in the framework of the finite element approach has been developed. The factors which affect the numerical accuracy of the solution of Hartree-Fock-Slater equation have been investigated, and the total energies of H2 , H2, LiH, Li2. BH, N2 and CO molecules have been calculated. In comparison with the results obtained with the traditional finite element method, it can be found that the new approach produces more accurate results with less computational efforts.</abstract></addata></record> |
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| ispartof | 自然科学进展：英文版, 1997 (4), p.68-74 |
| issn | 1002-0071 |
| language | eng |
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| subjects | basis chemistry Slater element finite function method quantum |
| title | Application of STO basis sets to the finite element method in quantum chemistry |
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