{"id":1114,"date":"2011-11-14T17:01:13","date_gmt":"2011-11-14T08:01:13","guid":{"rendered":"http:\/\/www.qcri.or.jp\/lab\/?page_id=1114"},"modified":"2011-12-05T18:10:12","modified_gmt":"2011-12-05T09:10:12","slug":"re_decision","status":"publish","type":"page","link":"https:\/\/qcri.or.jp\/lab\/ja\/research_ja\/re_decision","title":{"rendered":"2\u6b21\u5bc6\u5ea6\u884c\u5217\u306e\u76f4\u63a5\u6c7a\u5b9a\u6cd5"},"content":{"rendered":"<div id=\"paragraph2\">\n<div>\u5206\u5b50\u306e\u57fa\u790e\u7684\u306a\u7269\u6027\u3092\u8868\u73fe\u3059\u308b\u6f14\u7b97\u5b50\u306f\u3001\u4e00\u4f53\u3082\u3057\u304f\u306f\u4e8c\u4f53\u306e\u6f14\u7b97\u5b50\u3067\u3059\u3002 \u3086\u3048\u306b\u3001\u5206\u5b50\u306e\u305d\u3046\u3057\u305f\u7269\u6027\u306f\u3001\u6b63\u78ba\u306a2\u6b21\u5bc6\u5ea6\u884c\u5217\u304c\u4e0e\u3048\u3089\u308c\u308c\u3070\u3059\u3079\u3066\u8a08\u7b97\u3067\u304d\u307e\u3059\u3002 2\u6b21\u5bc6\u5ea6\u884c\u5217\u306f\u3001\u9ad8\u30054\u96fb\u5b50\u306e\u5ea7\u6a19\u306b\u306e\u307f\u4f9d\u5b58\u3059\u308b\u91cf\u3067\u3059\u304b\u3089\u3001 N\u96fb\u5b50\u306e\u5ea7\u6a19\u306b\u4f9d\u5b58\u3059\u308b\u6ce2\u52d5\u95a2\u6570\u306e\u4ee3\u308f\u308a\u306b\u30012\u6b21\u5bc6\u5ea6\u884c\u5217\u3092\u7528\u3044\u3066\u3001 \u91cf\u5b50\u529b\u5b66\u3092\u518d\u69cb\u7bc9\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u308c\u3070\u3001\u975e\u5e38\u306b\u30b7\u30f3\u30d7\u30eb\u306a\u8868\u73fe\u304c\u5f97\u3089\u308c\u308b\u53ef\u80fd\u6027\u304c\u3042\u308a\u307e\u3059\u3002<\/div>\n<div><\/div>\n<div>\u4e2d\u8fbb\u306f\u30011976\u5e74\u306b\u305d\u306e\u57fa\u790e\u3068\u306a\u308b\u5bc6\u5ea6\u65b9\u7a0b\u5f0f(Density equation)\u3092\u63d0\u6848\u3057\u307e\u3057\u305f\u3002 \uff08\u5bc6\u5ea6\u65b9\u7a0b\u5f0f\u306f\u5f8c\u306b\u3001\u6b27\u7c73\u306e\u7814\u7a76\u8005\u306e\u9593\u3067contracted Schr\u00f6dinger equation\u3068\u547c\u3070\u308c\u3066\u3044\u307e\u3059\uff09 \u5bc6\u5ea6\u65b9\u7a0b\u5f0f\u306f\u3001\u5bc6\u5ea6\u884c\u5217\u306e\u4e16\u754c\u3067\u8868\u73fe\u3055\u308c\u305f\u3001Schr\u00f6dinger\u65b9\u7a0b\u5f0f\u306b\u7b49\u4fa1\u306a\u65b9\u7a0b\u5f0f\u3067\u3059\u3002 1996\u5e74\u306b\u3001\u4e2d\u8fbb\u3068\u5b89\u7530\u306f\u3001Valdemoro\u306e\u7406\u8ad6\u3092\u6539\u826f\u3057\u3001\u73fe\u5b9f\u306e\u5206\u5b50\u306b\u3064\u3044\u3066\u5bc6\u5ea6\u65b9\u7a0b\u5f0f\u3092\u89e3\u304f\u3053\u3068\u306b\u3001 \u4e16\u754c\u3067\u521d\u3081\u3066\u6210\u529f\u3057\u307e\u3057\u305f\u30022001\u5e74\u306b\u306f\u3001\u4e2d\u8fbb\u3068\u4e2d\u7530\u3089\u306f\u3001 \u534a\u6b63\u5b9a\u5024\u8a08\u753b\u554f\u984c\u30922\u6b21\u5bc6\u5ea6\u884c\u5217\u306e\u76f4\u63a5\u6c7a\u5b9a\u6cd5\u306b\u9069\u7528\u3057\u3001 \u5bc6\u5ea6\u884c\u5217\u306e\u5909\u5206\u6cd5\u3068\u305d\u306e\u5206\u5b50\u7cfb\u3078\u306e\u5fdc\u7528\u3092\u767a\u8868\u3057\u3066\u3044\u307e\u3059\u3002 \u3053\u306e\u65b9\u6cd5\u306f\u3001\u591a\u53c2\u7167\u306e\u6ce2\u52d5\u95a2\u6570\u304c\u5fc5\u8981\u3068\u306a\u308b\u7cfb\u3084\u3001\u5f37\u96fb\u5b50\u76f8\u95a2\u7cfb\u306b\u3082\u6709\u52b9\u3067\u3042\u308b\u3053\u3068\u304c\u793a\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/div>\n<div><\/div>\n<div><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter\" src=\"https:\/\/qcri.or.jp\/lab\/imgs\/DMT1.png\" alt=\"DMT\" width=\"677\" height=\"175\" \/><\/div>\n<p>&nbsp;<\/p>\n<hr \/>\n<p>&nbsp;<\/p>\n<div id=\"reference\"><strong>References<\/strong><\/div>\n<ul>\n<li>Equation for the Direct Determination of the Density Matrix, H. Nakatsuji, Phys. Rev., A14, 41 (1976).<\/li>\n<li>Equation for the Direct Determination of the Density Matrix: Time- Dependent Density Equation and Perturbation Theory, H. Nakatsuji, Theor. Chem. Acc. 102, 97-104 (1999).<\/li>\n<li>Direct Determination of the Quantum-Mechanical Density Matrix Using the Density Equation, H. Nakatsuji and K. Yasuda, Phys. Rev. Lett., 76, 1039-1042 (1996).<\/li>\n<li>Direct Determination of the Quantum-Mechanical Density Matrix Using the Density Equation. II., K. Yasuda and H. Nakatsuji, Phys. Rev. A 56, 2648-2657 (1997).<\/li>\n<li>Density Equation Theory in Chemical Physics, H. Nakatsuji, in Many-electron Densities and Reduced Density Matrices, edited by J. Cioslowski, Kluwer Academic, New York 2000, pp85-116.<\/li>\n<li>Variational Calculations of Fermion Second-Order Reduced Density Matrices by Semi- definite Programming Algorithm, M. Nakata, H. Nakatsuji, M. Ehara, M. Fukuda, K. Nakata, and K. Fujisawa, J. Chem. Phys., 114, 8282-8292 (2001).<\/li>\n<li>Density Matrix Varitional Theory: Application to the Potential Energy Surfaces and Strongly Correlated Systems, M. Nakata, M. Ehara, and H. Nakatsuji, J. Chem. Phys., 116, 5432-5439 (2002).<\/li>\n<\/ul>\n<\/div>\n","protected":false},"excerpt":{"rendered":"<p>\u5206\u5b50\u306e\u57fa\u790e\u7684\u306a\u7269\u6027\u3092\u8868\u73fe\u3059\u308b\u6f14\u7b97\u5b50\u306f\u3001\u4e00\u4f53\u3082\u3057\u304f\u306f\u4e8c\u4f53\u306e\u6f14\u7b97\u5b50\u3067\u3059\u3002 \u3086\u3048\u306b\u3001\u5206 &hellip; <a href=\"https:\/\/qcri.or.jp\/lab\/ja\/research_ja\/re_decision\">\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":"open","template":"","meta":{"footnotes":""},"class_list":["post-1114","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/pages\/1114","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=1114"}],"version-history":[{"count":15,"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/pages\/1114\/revisions"}],"predecessor-version":[{"id":1135,"href":"https:\/\/qcri.or.jp\/lab\/wp-json\/wp\/v2\/pages\/1114\/revisions\/1135"}],"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=1114"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}