{"id":87,"date":"2026-03-29T18:11:59","date_gmt":"2026-03-29T09:11:59","guid":{"rendered":"http:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/?page_id=87"},"modified":"2026-03-30T16:15:04","modified_gmt":"2026-03-30T07:15:04","slug":"2-%e4%b8%80%e7%82%b9%e8%a8%88%e7%ae%97%ef%bc%9a%e6%b0%b4%e5%88%86%e5%ad%90","status":"publish","type":"page","link":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/?page_id=87","title":{"rendered":"2. \u4e00\u70b9\u8a08\u7b97\uff1a\u6c34\u5206\u5b50"},"content":{"rendered":"

\u6c34\u5206\u5b50\u3092\u4f8b\u3068\u3057\u3066DCDFTBMD\u306e\u4e00\u70b9\u8a08\u7b97\u306b\u3064\u3044\u3066\u8aac\u660e\u3057\u307e\u3059\u3002<\/p>\n

2.1. DFTB\u306e\u7406\u8ad6<\/h2>\n

\u5bc6\u5ea6\u6c4e\u95a2\u6570\u5f37\u675f\u7e1b\uff08DFTB; Density Functional Tight-Binding\uff09\u6cd5\u306e\u5168\u30a8\u30cd\u30eb\u30ae\u30fc\u306f\u3001Kohn-Sham\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u96fb\u8377\u5bc6\u5ea6\u3067Taylor\u5c55\u958b\u3059\u308b\u3053\u3068\u3067\u5f97\u3089\u308c\u307e\u3059\u3002\u96fb\u8377\u63fa\u3089\u304e\u306e\u9805\u304c\u306a\u3044\u3082\u306e\u3092DFTB1\u30012\u6b21\u307e\u3067\u306e\u9805\u3092\u8003\u616e\u3057\u305f\u3082\u306e\u3092DFTB2\u3001\uff13\u6b21\u307e\u3067\u306e\u9805\u3092\u8003\u616e\u3057\u305f\u3082\u306e\u3092DFTB3\u3068\u547c\u3073\u307e\u3059\u3002<\/p>\n

\"\"<\/p>\n

\u96fb\u8377\u63fa\u3089\u304e\u306e\u9805\u306f\u81ea\u5df1\u7121\u649e\u7740\u5834\u7684\u306b\u6c7a\u5b9a\u3059\u308b\u305f\u3081SCC-DFTB\uff08Self-Consistent-Charge DFTB\uff09\u3068\u547c\u3070\u308c\u308b\u3053\u3068\u3082\u3042\u308a\u307e\u3059\u3002<\/p>\n

2.2. \u30a4\u30f3\u30d7\u30c3\u30c8\uff1aDFTB2\"\"<\/h2>\n

DFTB2\u3092\u8a08\u7b97\u3059\u308b\u5834\u5408\u306f\u3001SCC\u306e\u30ad\u30fc\u30ef\u30fc\u30c9\u30bb\u30af\u30b7\u30e7\u30f3\u3092\u6307\u5b9a\u3057\u307e\u3059\u3002SCC=TRUE\u3068\u3059\u308b\u3068\u8a08\u7b97\u304c\u53ef\u80fd\u3067\u3059\u3002\u7d30\u304b\u306a\u6307\u5b9a\u306f\u30de\u30cb\u30e5\u30a2\u30eb<\/a>\u3092\u53c2\u7167\u304f\u3060\u3055\u3044\u3002<\/p>\n

2.3. \u8a08\u7b97\u7d50\u679c\uff1aDFTB2\"\"<\/h2>\n

SCC-DFTB\u3067\u306f\u81ea\u5df1\u7121\u649e\u7740\u5834\u7684\u306b\u96fb\u8377\u3092\u6c7a\u5b9a\u3057\u3066\u3044\u304d\u307e\u3059\u3002\u30c7\u30d5\u30a9\u30eb\u30c8\u306e\u8a2d\u5b9a\u3067\u306f\u3001\u30a8\u30cd\u30eb\u30ae\u30fc\u304c10-9 <\/sup>[a.u.]\u3001\u96fb\u5b50\u5bc6\u5ea6\u304c10-6<\/sup> [a.u.]\u4ee5\u4e0b\u306e\u6642\u306b\u8a08\u7b97\u304c\u7d42\u4e86\u3057\u307e\u3059\u3002\u4eca\u56de\u306f6\u56de\u306e\u7e70\u308a\u8fd4\u3057\u8a08\u7b97\u3067\u4e0a\u8a18\u306e\u95be\u5024\u3092\u6e80\u305f\u3057\u307e\u3057\u305f\u3002<\/p>\n

2.4. \u30a4\u30f3\u30d7\u30c3\u30c8\uff1aDFTB3\"\"<\/h2>\n

DFTB3\u3092\u8a08\u7b97\u3059\u308b\u5834\u5408\u306f\u3001SCC\u30ad\u30fc\u30ef\u30fc\u30c9\u306bTHIRDFULL=TRUE\u3068\u6307\u5b9a\u3057\u307e\u3059\u3002\u307e\u305fHubbard derivative\u3092\u30d1\u30e9\u30e1\u30fc\u30bf\u30bb\u30af\u30b7\u30e7\u30f3\u3067\u6307\u5b9a\u3059\u308b\u5fc5\u8981\u304c\u3042\u308a\u307e\u3059\u3002Hubbard derivative\u306f\u3053\u3061\u3089<\/a>\u306e\u5024\u3092\u53c2\u7167\u304f\u3060\u3055\u3044\u3002<\/p>\n

2.5. \u8a08\u7b97\u7d50\u679c\uff1aDFTB3\"\"<\/h2>\n

DFTB2\u3068\u540c\u69d8\u81ea\u5df1\u7121\u649e\u7740\u5834\u7684\u306b\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u6c42\u3081\u307e\u3059\u3002DFTB3\u3067\u306f7\u56de\u306e\u7e70\u308a\u8fd4\u3057\u8a08\u7b97\u3067\u30a8\u30cd\u30eb\u30ae\u30fc\u304c\u5f97\u3089\u308c\u307e\u3057\u305f\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"

\u6c34\u5206\u5b50\u3092\u4f8b\u3068\u3057\u3066DCDFTBMD\u306e\u4e00\u70b9\u8a08\u7b97\u306b\u3064\u3044\u3066\u8aac\u660e\u3057\u307e\u3059\u3002 2.1. DFTB\u306e\u7406\u8ad6 \u5bc6\u5ea6\u6c4e\u95a2\u6570\u5f37\u675f\u7e1b\uff08DFTB; Density Functional Tight-Binding\uff09\u6cd5\u306e\u5168\u30a8\u30cd\u30eb\u30ae\u30fc\u306f\u3001Kohn-Sh … “2. \u4e00\u70b9\u8a08\u7b97\uff1a\u6c34\u5206\u5b50” \u306e<\/span>\u7d9a\u304d\u3092\u8aad\u3080<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":77,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_locale":"ja","_original_post":"http:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/?page_id=87","footnotes":""},"class_list":["post-87","page","type-page","status-publish","hentry","ja"],"_links":{"self":[{"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/pages\/87","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=87"}],"version-history":[{"count":3,"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/pages\/87\/revisions"}],"predecessor-version":[{"id":228,"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/pages\/87\/revisions\/228"}],"up":[{"embeddable":true,"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/pages\/77"}],"wp:attachment":[{"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=87"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}