{"id":2009,"date":"2011-12-12T02:26:44","date_gmt":"2011-12-11T17:26:44","guid":{"rendered":"http:\/\/www.qcri.or.jp\/lab\/?page_id=2009"},"modified":"2013-11-20T11:41:15","modified_gmt":"2013-11-20T02:41:15","slug":"schrodinger_dirac_eq","status":"publish","type":"page","link":"https:\/\/qcri.or.jp\/lab\/ja\/research_ja\/schrodinger_dirac_eq","title":{"rendered":"Schr\u00f6dinger\u65b9\u7a0b\u5f0f\u3084Dirac-Coulomb\u65b9\u7a0b\u5f0f\u3092\u6b63\u78ba\u306b\u89e3\u304f\u305f\u3081\u306e\u4e00\u822c\u7684\u306a\u65b9\u6cd5\u306e\u958b\u62d3"},"content":{"rendered":"<p><a href=\"https:\/\/qcri.or.jp\/lab\/wp-content\/uploads\/2011\/11\/GCPoster_13_11_18_Japanese1.pdf\"><img decoding=\"async\" title=\"gc2013poster\" src=\"https:\/\/qcri.or.jp\/lab\/wp-content\/uploads\/2011\/11\/gc2013poster.png\" alt=\"gc2013poster\" width=\"720\" \/><\/a><\/p>\n<p>?<\/p>\n<div>\n<p>\u30b7\u30e5\u30ec\u30fc\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u306f\u5316\u5b66\u306e\u4e16\u754c\u3092\u652f\u914d\u3059\u308b\u65b9\u7a0b\u5f0f\u3068\u3055\u308c\u3001\u3053\u308c\u3092\u6b63\u78ba\u306b\u89e3\u304f\u65b9\u6cd5\u3092\u78ba\u7acb\u3059\u308b\u3053\u3068\u306f\u591a\u304f\u306e\u7406\u8ad6\u7814\u7a76\u8005\u306e\u5922\u3067\u3042\u3063\u305f\u3002\u3057\u304b\u3057\u3001\u305d\u306e\u5922\u306f\u30b7\u30e5\u30ec\u30fc\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u306e\u767a\u898b\u4ee5\u6765\uff18\uff10\u5e74\u306b\u308f\u305f\u3063\u3066\u5b9f\u73fe\u3055\u308c\u306a\u304b\u3063\u305f\u3002\u3057\u304b\u3057\u3001\u6700\u8fd1\u4e2d\u8fbb\u306b\u3088\u3063\u3066\u305d\u306e\u4e00\u822c\u7684\u306a\u89e3\u6cd5\u304c\u767a\u898b\u3055\u308c\u305f\u3002\u5f7c\u304c\u767a\u898b\u3057\u305f\u3044\u304f\u3064\u304b\u306e\u65b9\u6cd5\u306e\u4e2d\u3067\u6700\u3082\u3088\u304f\u4f7f\u308f\u308c\u3066\u3044\u308b\u306e\u306f\u81ea\u7531\u5b8c\u54e1\u95a2\u6570\uff08FC)\u6cd5\u3067\u3042\u308b\u3002\u3053\u306e\u65b9\u6cd5\u3092\u4f7f\u3046\u3068\u6b63\u78ba\u306a\u6ce2\u52d5\u95a2\u6570\u3092\u5f35\u308b\u300c\u5b8c\u54e1\u300d\u95a2\u6570\u304c\u7cfb\u306e\u30cf\u30df\u30eb\u30c8\u30cb\u30a2\u30f3\u3092\u4f7f\u3063\u3066\u81ea\u52d5\u7684\u306b\u751f\u6210\u3055\u308c\u308b\u306e\u3067\u3001\u305d\u306e\u5c55\u958b\u4fc2\u6570ci\u3000\u3092\u8a08\u7b97\u3059\u308c\u3070\u30b7\u30e5\u30ec\u30fc\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u306e\u89e3\u304c\u5f97\u3089\u308c\u308b\u3002\u305d\u306e\u65b9\u6cd5\u3068\u3057\u3066\u306f\u5909\u5206\u6cd5\u3068local Schroedinger equation (LSE)\u6cd5\u304c\u3042\u308b\u3002\u5f8c\u8005\u306f\u5206\u5b50\u4e2d\u306e\u5404\u5ea7\u6a19\u3067\u30b7\u30e5\u30ec\u30fc\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u304c\u6210\u7acb\u3057\u3066\u3044\u308b\u4e8b\u3092\u6761\u4ef6\u5f0f\u3068\u3057\u3066\u3053\u306e\u4fc2\u6570\u3092\u6c42\u3081\u308b\u65b9\u6cd5\u3067\u3042\u308a\u3001\u5b8c\u54e1\u95a2\u6570\u306e\u7a4d\u5206\u6cd5\u304c\u78ba\u7acb\u3055\u308c\u3066\u3044\u306a\u304f\u3066\u3082\u4f7f\u3048\u308b\u5229\u70b9\u304c\u3042\u308b\u3002<\/p>\n<p>?\u3053\u306e\u3088\u3046\u306b\u3001FC\u6cd5\u306f\u81ea\u52d5\u7684\u306b\u30b7\u30e5\u30ec\u30fc\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u3092\u89e3\u304f\u4e00\u822c\u7684\u306a\u65b9\u6cd5\u3067\u3042\u308a\u3001\u5922\u306e\u65b9\u6cd5\u3068\u8a00\u3063\u3066\u826f\u3044\u3002\u300c\u30cf\u30df\u30eb\u30c8\u30cb\u30a2\u30f3\u306f\u7cfb\u306e\u3042\u3089\u3086\u308b\u60c5\u5831\u3092\u542b\u307f\u3001\u3053\u308c\u304c\u6b63\u78ba\u306a\u89e3\u3092\u8a18\u8ff0\u3059\u308b\u300c\u5b8c\u54e1\u300d\u95a2\u6570\u3092FC\u6cd5\u306b\u3088\u3063\u3066\u81ea\u52d5\u7684\u306b\u751f\u6210\u3059\u308b\u3002\u300d\u3053\u306e\u69d8\u306b\u3001\u3053\u306e\u65b9\u6cd5\u306f\u5bfe\u8c61\u3054\u3068\u306b\u6700\u9069\u306e\u95a2\u6570\u3092\u4f5c\u308b\u5b8c\u5099\u306a\u65b9\u6cd5\u3067\u3042\u308b\u3002<\/p>\n<p>\u3053\u306e\u65b9\u6cd5\u3092\u79d1\u5b66\u3068\u5316\u5b66\u306e\u5e83\u7bc4\u306a\u5bfe\u8c61\u306b\u5fdc\u7528\u3067\u304d\u308b\u3088\u3046\u306b\u3059\u308b\u3053\u3068\u306f\u3001\u6b21\u306e\u5927\u304d\u306a\u7814\u7a76\u5bfe\u8c61\u3067\u3042\u308a\u3001\u91cf\u5b50\u79d1\u5b66\u7814\u7a76\u5354\u4f1a\u7814\u7a76\u6240\u3067\u92ed\u610f\u9032\u3081\u3089\u308c\u3066\u3044\u308b\u3002<\/p>\n<\/div>\n<h3>\u6771\u5de5\u5927TSUBAME\u30b0\u30e9\u30f3\u30c9\u30c1\u30e3\u30ec\u30f3\u30b8(2013\u5e74\u6625\u30fb\u79cb)\u306b\u63a1\u7528\u3055\u308c\u3001\u305d\u306e\u7d50\u679c\u304cSC13(\u7c73\u56fd\u30c7\u30f3\u30d0\u30fc)\u306b\u3066\u767a\u8868\u3055\u308c\u307e\u3057\u305f\u3002<\/h3>\n<div>\u3053\u306e\u65b9\u6cd5\u3092\u7528\u3044\u3066\u539f\u5b50\u30fb\u5206\u5b50\u306e\u30b7\u30e5\u30ec\u30fc\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u3092\u89e3\u304f\u30d7\u30ed\u30b8\u30a7\u30af\u30c8\u304c\u3001\u6771\u4eac\u5de5\u696d\u5927\u5b66\u306eTSUBAME\u30b0\u30e9\u30f3\u30c9\u30c1\u30e3\u30ec\u30f3\u30b8\u8ab2\u984c(2013\u5e74\u6625\u5b63\u30fb\u79cb\u5b63)\u306b\u5be9\u67fb\u306e\u3046\u3048\u3067\u63a1\u7528\u3055\u308c\u307e\u3057\u305f\u3002\u305d\u306e\u6210\u679c\u306f2013\u5e7411\u670817\u65e5?22\u65e5\u306b\u7c73\u56fd\u30c7\u30f3\u30d0\u30fc\u3067\u958b\u50ac\u3055\u308c\u305f<a href=\"http:\/\/sc13.supercomputing.org\/\">SC13<\/a>\u306b\u3066\u767a\u8868\u3055\u308c\u307e\u3057\u305f\u3002<\/p>\n<p><a href=\"https:\/\/qcri.or.jp\/lab\/wp-content\/uploads\/2011\/11\/GCPoster_13_11_18_Japanese1.pdf\">\u305d\u306e\u5185\u5bb9\u306f\u3053\u3061\u3089(pdf\u30d5\u30a1\u30a4\u30eb) <\/a><\/div>\n<hr \/>\n<div id=\"reference\"><strong>References<\/strong><\/div>\n<ul>\n<li>Discovery of a General Method of Solving the Schr\u00f6dinger and Dirac Equations That Opens a Way to Accurately Predictive Quantum Chemistry, H. Nakatsuji, Acc. Chem. Res., 45, 1480-1490 (2012). This article is ranked 4 in Most Read Articles in July 2012<\/li>\n<li>Scaled Schr\u00f6dinger Equation and the Exact Wave Function, H. Nakatsuji, Phys. Rev. Lett. 93, 030403 (2004).<\/li>\n<li>General Method of Analytically Solving the Schr\u00f6dinger Equation of Atoms and Molecules, H. Nakatsuji, Phys. Rev. A, 72, 062110 (2005).<\/li>\n<li>Deepening and Extending the Quantum Principles in Chemistry, H. Nakatsuji, Bull. Chem. Soc. Jpn. 78, 1705 (2005).<\/li>\n<li>Analytically Solving the Dirac-Coulomb Equation for Atoms and Molecules, H. Nakatsuji H. Nakashima, Phys. Rev. Lett., 95, 050407 (2005).<\/li>\n<li>Free ICI (Iterative Complements Interaction) Calculations of Hydrogen Molecule, Y. Kurokawa, H. Nakashima, and H. Nakatsuji, Phys. Rev. A, 72, 062502 (2005).<\/li>\n<li>Structure of the Exact Wave Function, H. Nakatsuji, J. Chem. Phys., 113, 2949-2956 (2000).<\/li>\n<li>Structure of the Exact Wave Function. II. Iterative Configuration Interaction Method, H. Nakatsuji and E. R. Davidson, J. Chem. Phys. 115, 2000-2006 (2001).<\/li>\n<li>Structure of the Exact Wave Function. III. Exponential Ansatz, H. Nakatsuji, J. Chem. Phys., 115, 2465-2475 (2001).<\/li>\n<li>Structure of the Exact Wave Function. IV. Excited Sates from Exponential Ansatz and Comparative Calculations by the Iterative Configuration Interaction and Extended Coupled Cluster Theories, H. Nakatsuji, J. Chem. Phys., 116, 1811-1824 (2002).<\/li>\n<li>Structure of the Exact Wave Function. V. Iterative Configuration Interaction Method for Molecular Systems within Finite Basis, H. Nakatsuji and M. Ehara, J. Chem. Phys., 117, 9-12 (2002).<\/li>\n<li>Iterative CI General Singles and Doubles (ICIGSD) Method for Calculating the Exact Wave Functions of the Ground and Excited States of Molecules, H. Nakatsuji, M. Ehara, J. Chem. Phys. 112, 194108 (2005).<\/li>\n<li>Inverse Schr\u00f6dinger Equation and the Exact Wave Function, H. Nakatsuji, Phys. Rev. A 65, 052122 (2002).<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>? \u30b7\u30e5\u30ec\u30fc\u30c7\u30a3\u30f3\u30ac\u30fc\u65b9\u7a0b\u5f0f\u306f\u5316\u5b66\u306e\u4e16\u754c\u3092\u652f\u914d\u3059\u308b\u65b9\u7a0b\u5f0f\u3068\u3055\u308c\u3001\u3053\u308c\u3092\u6b63\u78ba\u306b\u89e3\u304f &hellip; <a href=\"https:\/\/qcri.or.jp\/lab\/ja\/research_ja\/schrodinger_dirac_eq\">\u7d9a\u304d\u3092\u8aad\u3080 <span class=\"meta-nav\">&rarr;<\/span><\/a><\/p>\n","protected":false},"author":2,"featured_media":0,"parent":1598,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-2009","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/pages\/2009","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/comments?post=2009"}],"version-history":[{"count":17,"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/pages\/2009\/revisions"}],"predecessor-version":[{"id":2439,"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/pages\/2009\/revisions\/2439"}],"up":[{"embeddable":true,"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/pages\/1598"}],"wp:attachment":[{"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/media?parent=2009"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}