{"id":27,"date":"2026-03-29T17:21:14","date_gmt":"2026-03-29T08:21:14","guid":{"rendered":"http:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/?page_id=27"},"modified":"2026-03-29T17:26:44","modified_gmt":"2026-03-29T08:26:44","slug":"dcdftbmd%e3%83%97%e3%83%ad%e3%82%b0%e3%83%a9%e3%83%a0","status":"publish","type":"page","link":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/?page_id=27","title":{"rendered":"DCDFTBMD\u30d7\u30ed\u30b0\u30e9\u30e0"},"content":{"rendered":"<p>\u65e9\u7a32\u7530\u5927\u5b66\u4e2d\u4e95\u7814\u7a76\u5ba4\u3067\u306f\u3001\u5927\u898f\u6a21\u91cf\u5b50\u5316\u5b66\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u30d7\u30ed\u30b0\u30e9\u30e0<strong>DCDFTBMD<\/strong>\u3092\u958b\u767a\u3057\u3066\u304d\u307e\u3057\u305f\u3002\u3053\u306e\u30d7\u30ed\u30b0\u30e9\u30e0\u958b\u767a\u306f\u69d8\u3005\u306a\u7814\u7a76\u30d7\u30ed\u30b8\u30a7\u30af\u30c8\u304b\u3089\u652f\u63f4\u3092\u53d7\u3051\u3066\u304d\u307e\u3057\u305f\u30022011\u5e74\u3054\u308d\u304b\u3089\u3001\u4e2d\u4e95\u6559\u6388\u3068Irle\u6559\u6388\u4e3b\u5c0e\u306e\u3082\u3068\u5206\u5272\u7d71\u6cbb\uff08DC\uff09\u6cd5\u3092\u5bc6\u5ea6\u5f37\u675f\u7e1b\uff08DFTB\uff09\u6cd5\u3078\u306e\u9069\u7528\u3092\u958b\u59cb\u3057\u307e\u3057\u305f\u3002\u5f53\u6642\u3001\u4e2d\u4e95\u30b0\u30eb\u30fc\u30d7\u3067\u306f\u7406\u8ad6\u30fb\u5fdc\u7528\u306e\u4e21\u9762\u304b\u3089\u7cbe\u529b\u7684\u306bDC\u6cd5\u306e\u7814\u7a76\u3092\u884c\u3063\u3066\u3044\u307e\u3057\u305f\u3002\u5b9f\u969b\u306b\u3001\u5c0f\u6797\u535a\u58eb\u3089\u306b\u3088\u3063\u3066\u3001DC\u6cd5\u306f\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u30d7\u30ed\u30b0\u30e9\u30e0\u30d1\u30c3\u30b1\u30fc\u30b8\u300eGAMESS\u300f\u3078\u3068\u5b9f\u88c5\u3055\u308c\u307e\u3057\u305f[1]\u3002\u4e00\u65b9\u3001Irle\u30b0\u30eb\u30fc\u30d7\u3067\u306f\u3001DFTB\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u7528\u3044\u305f\u7814\u7a76\u3092\u9032\u3081\u3066\u304d\u307e\u3057\u305f[2]\u3002\u4e21\u8005\u306e\u305d\u306e\u3088\u3046\u306a\u80cc\u666f\u306e\u3082\u3068\u3001\u6587\u90e8\u79d1\u5b66\u7701\u306eHPCI\u6226\u7565\u30d7\u30ed\u30b0\u30e9\u30e0 (SPIRE) \u306e\u5206\u91ce2\u300c\u65b0\u7269\u8cea\u30fb\u30a8\u30cd\u30eb\u30ae\u30fc\u5275\u6210\u300d\u3068\u3001\u8a08\u7b97\u7269\u8cea\u79d1\u5b66\u30a4\u30cb\u30b7\u30a2\u30c6\u30a3\u30d6 (CMSI) \u306b\u3088\u308b\u652f\u63f4\u306b\u3088\u308a\u30d7\u30ed\u30b0\u30e9\u30e0\u306e\u958b\u767a\u304c\u306f\u3058\u307e\u308a\u307e\u3057\u305f\u3002\u897f\u6fa4\u535a\u58eb\u306f\uff0c\u6587\u90e8\u79d1\u5b66\u7701\u304c\u63a8\u9032\u3059\u308bFLAGSHIP2020\u30d7\u30ed\u30b8\u30a7\u30af\u30c8\u306e\u91cd\u70b9\u8ab2\u984c5\u300c\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u9ad8\u52b9\u7387\u306a\u5275\u51fa\uff0c\u5909\u63db\u30fb\u8caf\u8535\uff0c\u5229\u7528\u306e\u65b0\u898f\u57fa\u76e4\u6280\u8853\u306e\u958b\u767a\u300d\u30d7\u30ed\u30b8\u30a7\u30af\u30c8\u306e\u4e00\u74b0\u3068\u3057\u3066\u3001DC-DFTB\u8a08\u7b97\u65e9\u7a32\u7530\u5927\u5b66\u4e2d\u4e95\u7814\u7a76\u5ba4\u3067\u306f\u3001\u5927\u898f\u6a21\u91cf\u5b50\u5316\u5b66\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u30d7\u30ed\u30b0\u30e9\u30e0<strong>DCDFTBMD<\/strong>\u3092\u958b\u767a\u3057\u3066\u304d\u307e\u3057\u305f\u3002\u3053\u306e\u30d7\u30ed\u30b0\u30e9\u30e0\u958b\u767a\u306f\u69d8\u3005\u306a\u7814\u7a76\u30d7\u30ed\u30b8\u30a7\u30af\u30c8\u304b\u3089\u652f\u63f4\u3092\u53d7\u3051\u3066\u304d\u307e\u3057\u305f\u30022011\u5e74\u3054\u308d\u304b\u3089\u3001\u4e2d\u4e95\u6559\u6388\u3068Irle\u6559\u6388\u4e3b\u5c0e\u306e\u3082\u3068\u5206\u5272\u7d71\u6cbb\uff08DC\uff09\u6cd5\u3092\u5bc6\u5ea6\u5f37\u675f\u7e1b\uff08DFTB\uff09\u6cd5\u3078\u306e\u9069\u7528\u3092\u958b\u59cb\u3057\u307e\u3057\u305f\u3002\u5f53\u6642\u3001\u4e2d\u4e95\u30b0\u30eb\u30fc\u30d7\u3067\u306f\u7406\u8ad6\u30fb\u5fdc\u7528\u306e\u4e21\u9762\u304b\u3089\u7cbe\u529b\u7684\u306bDC\u6cd5\u306e\u7814\u7a76\u3092\u884c\u3063\u3066\u3044\u307e\u3057\u305f\u3002\u5b9f\u969b\u306b\u3001\u5c0f\u6797\u535a\u58eb\u3089\u306b\u3088\u3063\u3066\u3001DC\u6cd5\u306f\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u30d7\u30ed\u30b0\u30e9\u30e0\u30d1\u30c3\u30b1\u30fc\u30b8\u300eGAMESS\u300f\u3078\u3068\u5b9f\u88c5\u3055\u308c\u307e\u3057\u305f[1]\u3002\u4e00\u65b9\u3001Irle\u30b0\u30eb\u30fc\u30d7\u3067\u306f\u3001DFTB\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u7528\u3044\u305f\u7814\u7a76\u3092\u9032\u3081\u3066\u304d\u307e\u3057\u305f[2]\u3002\u4e21\u8005\u306e\u305d\u306e\u3088\u3046\u306a\u80cc\u666f\u306e\u3082\u3068\u3001\u6587\u90e8\u79d1\u5b66\u7701\u306eHPCI\u6226\u7565\u30d7\u30ed\u30b0\u30e9\u30e0 (SPIRE) \u306e\u5206\u91ce2\u300c\u65b0\u7269\u8cea\u30fb\u30a8\u30cd\u30eb\u30ae\u30fc\u5275\u6210\u300d\u3068\u3001\u8a08\u7b97\u7269\u8cea\u79d1\u5b66\u30a4\u30cb\u30b7\u30a2\u30c6\u30a3\u30d6 (CMSI) \u306b\u3088\u308b\u652f\u63f4\u306b\u3088\u308a\u30d7\u30ed\u30b0\u30e9\u30e0\u306e\u958b\u767a\u304c\u306f\u3058\u307e\u308a\u307e\u3057\u305f\u3002\u897f\u6fa4\u535a\u58eb\u306f\uff0c\u6587\u90e8\u79d1\u5b66\u7701\u304c\u63a8\u9032\u3059\u308bFLAGSHIP2020\u30d7\u30ed\u30b8\u30a7\u30af\u30c8\u306e\u91cd\u70b9\u8ab2\u984c5\u300c\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u9ad8\u52b9\u7387\u306a\u5275\u51fa\uff0c\u5909\u63db\u30fb\u8caf\u8535\uff0c\u5229\u7528\u306e\u65b0\u898f\u57fa\u76e4\u6280\u8853\u306e\u958b\u767a\u300d\u30d7\u30ed\u30b8\u30a7\u30af\u30c8\u306e\u4e00\u74b0\u3068\u3057\u3066\u3001DC-DFTB\u8a08\u7b97\u306e\u5b9f\u88c5\u306b\u5927\u304d\u304f\u8ca2\u732e\u3057\u307e\u3057\u305f\u3002\u307e\u305f\u3001\u897f\u6751\u535a\u58eb\u306f\u3001\u5927\u898f\u6a21\u306a\u4e26\u5217\u5b9f\u88c5\u306b\u52a0\u3048\u3066DC-DFTB\u6cd5\u306b\u57fa\u3065\u304f\u5206\u5b50\u52d5\u529b\u5b66 (MD) \u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306e\u5b9f\u88c5\u3092\u884c\u3044\u307e\u3057\u305f\u3002\u3053\u306e\u30d7\u30ed\u30b0\u30e9\u30e0\u306f\u3001\u201cK\u201d\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf[3]\u306e\u3088\u3046\u306a\u5927\u898f\u6a21\u4e26\u5217\u30b3\u30f3\u30d4\u30e5\u306e\u5b9f\u88c5\u306b\u5927\u304d\u304f\u8ca2\u732e\u3057\u307e\u3057\u305f\u3002\u307e\u305f\u3001\u897f\u6751\u535a\u58eb\u306f\u3001\u5927\u898f\u6a21\u306a\u4e26\u5217\u5b9f\u88c5\u306b\u52a0\u3048\u3066DC-DFTB\u6cd5\u306b\u57fa\u3065\u304f\u5206\u5b50\u52d5\u529b\u5b66 (MD) \u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306e\u5b9f\u88c5\u3092\u884c\u3044\u307e\u3057\u305f\u3002\u3053\u306e\u30d7\u30ed\u30b0\u30e9\u30e0\u306f\u3001\u201cK\u201d\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf[3]\u306e\u3088\u3046\u306a\u5927\u898f\u6a21\u4e26\u5217\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u7528\u306b\u8a2d\u8a08\u3055\u308c\u3066\u3044\u308b\u305f\u3081\u3001<strong>DC-DFTB-K<\/strong>\u3068\u540d\u4ed8\u3051\u3089\u308c\u3066\u3044\u307e\u3059\u3002<strong>DCDFTBMD<\/strong>\u30d7\u30ed\u30b0\u30e9\u30e0\u306e\u30b7\u30ea\u30a2\u30eb\u7248\u306f\u3001\u65e9\u7a32\u7530\u5927\u5b66\u7406\u5de5\u5b66\u7814\u7a76\u6240 (WISE) \u30d7\u30ed\u30b8\u30a7\u30af\u30c8\u7814\u7a76\u90e8\u300c\u8a08\u7b97\u5316\u5b66\u306e\u793e\u4f1a\u7684\u5b9f\u88c5\u300d\u306e\u652f\u63f4\u3092\u53d7\u3051\u3066\u4e2d\u4e95\u30b0\u30eb\u30fc\u30d7\u3067\u540c\u6642\u306b\u958b\u767a\u3055\u308c\u307e\u3057\u305f\u3002\u3055\u3089\u306b\u3001<strong>DCDFTBMD<\/strong>\u30d7\u30ed\u30b0\u30e9\u30e0\u306eGPU\u7248\u306e\u958b\u767a\u306f\u3001\u65e5\u672c\u5b66\u8853\u632f\u8208\u4f1a (JSPS) \u306b\u3088\u308b\u79d1\u7814\u8cbb\u57fa\u76e4\u7814\u7a76(S)\u300c\u5149\u53d7\u5bb9\u6027\u30bf\u30f3\u30d1\u30af\u8cea\u306e\u91cf\u5b50\u7684\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306b\u3088\u308b\u504f\u5728\u30d7\u30ed\u30c8\u30f3\u306e\u6a5f\u80fd\u89e3\u660e\u300d\u306e\u52a9\u6210\u3092\u53d7\u3051\u30662018\u5e74\u306b\u958b\u59cb\u3057\u307e\u3057\u305f\u3002\u672c\u30d7\u30ed\u30b0\u30e9\u30e0<strong>DCDFTBMD<\/strong>\u306f\u5168\u30d0\u30fc\u30b8\u30e7\u30f3\u3092\u7db2\u7f85\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n<ol>\n<li>&#8220;<a href=\"https:\/\/doi.org\/10.2477\/jccj.H2027\">Implementation of divide-and-conquer (DC) electronic structure code to GAMESS program package<\/a>&#8220;<br data-rich-text-line-break=\"true\" \/>M. Kobayashi, T. Akama, H. Nakai,\u00a0<em>J. Comput. Chem. Jpn.<\/em>,\u00a0<strong>8<\/strong>\u00a0(1), 1-12 (2009).<\/li>\n<li><a href=\"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jp061173z\" data-rich-text-format-boundary=\"true\">&#8220;The C<sub>60<\/sub> formation puzzle \u2018solved\u2019: QM\/MD simulations reveal the shrinking hot giant road of the dynamic fullerene self-assembly mechanism&#8221;<\/a><br data-rich-text-line-break=\"true\" \/>S. Irle, G. Zheng, Z. Wang, K. Morokuma, <em>J. Phys. Chem. B<\/em>,\u00a0<strong>110<\/strong>\u00a0(30), 14531-14545 (2006).<\/li>\n<li><a href=\"https:\/\/doi.org\/10.1002\/jcc.24419\" data-rich-text-format-boundary=\"true\">&#8220;Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density functional tight-binding, and massively parallel computation&#8221;<\/a><br data-rich-text-line-break=\"true\" \/>H. Nishizawa, Y. Nishimura, M. Kobayashi, S. Irle, H. Nakai,\u00a0<em>J. Comput. Chem.<\/em>,\u00a0<strong>37<\/strong> (21), 1983-1992 (2016).<\/li>\n<\/ol>\n<p>\u7814\u7a76\u7d39\u4ecb\u52d5\u753b\uff08\u6587\u90e8\u79d1\u5b66\u7701\u3000\u30dd\u30b9\u30c8\u300c\u4eac\u300d\u91cd\u70b9\u8ab2\u984c5\uff09<\/p>\n<p><a href=\"https:\/\/www.youtube.com\/watch?v=iByV4fSvBYY\"><img loading=\"lazy\" decoding=\"async\" class=\"size-medium wp-image-21 aligncenter\" src=\"http:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/wp-content\/uploads\/2020\/10\/youtube-300x77.png\" alt=\"\" width=\"300\" height=\"77\" \/><\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u65e9\u7a32\u7530\u5927\u5b66\u4e2d\u4e95\u7814\u7a76\u5ba4\u3067\u306f\u3001\u5927\u898f\u6a21\u91cf\u5b50\u5316\u5b66\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u30d7\u30ed\u30b0\u30e9\u30e0DCDFTBMD\u3092\u958b\u767a\u3057\u3066\u304d\u307e\u3057\u305f\u3002\u3053\u306e\u30d7\u30ed\u30b0\u30e9\u30e0\u958b\u767a\u306f\u69d8\u3005\u306a\u7814\u7a76\u30d7\u30ed\u30b8\u30a7\u30af\u30c8\u304b\u3089\u652f\u63f4\u3092\u53d7\u3051\u3066\u304d\u307e\u3057\u305f\u30022011\u5e74\u3054\u308d\u304b\u3089\u3001\u4e2d\u4e95\u6559\u6388\u3068Irle\u6559 &hellip; <a href=\"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/?page_id=27\" class=\"more-link\"><span class=\"screen-reader-text\">&#8220;DCDFTBMD\u30d7\u30ed\u30b0\u30e9\u30e0&#8221; \u306e<\/span>\u7d9a\u304d\u3092\u8aad\u3080<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_locale":"ja","_original_post":"http:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/?page_id=27","footnotes":""},"class_list":["post-27","page","type-page","status-publish","hentry","ja"],"_links":{"self":[{"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/pages\/27","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=27"}],"version-history":[{"count":3,"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/pages\/27\/revisions"}],"predecessor-version":[{"id":35,"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/pages\/27\/revisions\/35"}],"wp:attachment":[{"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=27"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}