{"id":73,"date":"2026-03-29T17:58:42","date_gmt":"2026-03-29T08:58:42","guid":{"rendered":"http:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/?page_id=73"},"modified":"2026-03-29T17:58:42","modified_gmt":"2026-03-29T08:58:42","slug":"%e6%9b%b4%e6%96%b0%e5%b1%a5%e6%ad%b4","status":"publish","type":"page","link":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/?page_id=73","title":{"rendered":"\u66f4\u65b0\u5c65\u6b74"},"content":{"rendered":"<h2 class=\"block-editor-rich-text__editable editor-rich-text__editable\" role=\"textbox\" contenteditable=\"true\" aria-multiline=\"true\" data-is-placeholder-visible=\"false\" aria-label=\"\u898b\u51fa\u3057\u3092\u5165\u529b...\" aria-autocomplete=\"list\">\u8ffd\u52a0\u6a5f\u80fd<\/h2>\n<ul>\n<li>\u30e1\u30bf\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u8a08\u7b97<\/li>\n<li>Quick-min\u3042\u308b\u3044\u306fFIRE\u6cd5\u306b\u3088\u308b\u69cb\u9020\u6700\u9069\u5316<\/li>\n<li>LSQ\u6cd5\u306b\u3088\u308b\u521d\u671fMulliken\u96fb\u8377\u4e88\u6e2c<\/li>\n<li>\u6570\u5024\u5fae\u5206\u306b\u3088\u308bHessian\u8a08\u7b97\u306e\u4e2d\u65ad\u3068\u518d\u958b<\/li>\n<li>\u6570\u5024\u5fae\u5206\u306b\u3088\u308b\u30a8\u30cd\u30eb\u30ae\u30fc\u52fe\u914d\u8a08\u7b97<\/li>\n<li>\u62e1\u5f35\u30d1\u30e9\u30e1\u30fc\u30bf\u30d5\u30a1\u30a4\u30eb\u3068f\u96fb\u5b50\u306e\u53d6\u308a\u6271\u3044<\/li>\n<li>SCC\u8a08\u7b97\u306b\u304a\u3051\u308bDFTB+U\u88dc\u6b63<\/li>\n<li>SCC\u8a08\u7b97\u306b\u304a\u3051\u308bonsite\u88dc\u6b63<\/li>\n<li>D3H5\u6cd5\u306eF\u539f\u5b50\u3078\u306e\u62e1\u5f35<\/li>\n<li>MPI\u901a\u4fe1\u3092\u7528\u3044\u305fBroyden\u6cd5<\/li>\n<li>Orbitally resolved SCC\u8a08\u7b97\u306e\u9ad8\u901f\u5316<\/li>\n<li>Orbitally resolved SCC\u8a08\u7b97\u306b\u304a\u3051\u308bspline\u88dc\u9593\u6cd5<\/li>\n<\/ul>\n<h2 class=\"block-editor-rich-text__editable editor-rich-text__editable\" role=\"textbox\" contenteditable=\"true\" aria-multiline=\"true\" data-is-placeholder-visible=\"false\" aria-label=\"\u898b\u51fa\u3057\u3092\u5165\u529b...\" aria-autocomplete=\"list\">\u8a2d\u5b9a\u5909\u66f4<\/h2>\n<ul>\n<li>\u6e29\u5ea6\u4e00\u5b9aMD\u8a08\u7b97\u306b\u304a\u3051\u308b\u6e29\u5ea6\u306e\u8a31\u5bb9\u632f\u308c\u5e45<br \/>\n\u5909\u66f4\u524d: 100 K \u2192 \u5909\u66f4\u5f8c: 10000 K<\/li>\n<li>DFTB\u96fb\u8377\u975e\u4f9d\u5b58\u9805\u306e\u5fae\u5206\u8a08\u7b97\u306b\u304a\u3051\u308b\u6570\u5024\u5fae\u5206\u523b\u307f\u5e45<br \/>\n\u5909\u66f4\u524d: \u56fa\u5b9a\u5024 (0.01 atomic unit) \u2192 \u5909\u66f4\u5f8c: \u30aa\u30d7\u30b7\u30e7\u30f3\u5316<\/li>\n<li>D3\u306eHessian\u8a08\u7b97\u306b\u304a\u3051\u308b\u6570\u5024\u5fae\u5206\u523b\u307f\u5e45<br \/>\n\u5909\u66f4\u524d: \u56fa\u5b9a\u5024 (0.0001 atomic unit) \u2192 \u5909\u66f4\u5f8c: \u30aa\u30d7\u30b7\u30e7\u30f3\u5316<\/li>\n<li>Damped \u03b3-function\u8a08\u7b97\u306b\u304a\u3051\u308bH\u539f\u5b50\u8b58\u5225\u306e\u305f\u3081\u306e\u53c2\u7167Hubbard\u5024<br \/>\n\u5909\u66f4\u524d: \u56fa\u5b9a\u5024 (0.4195 atomic unit) \u2192 \u5909\u66f4\u5f8c: \u30aa\u30d7\u30b7\u30e7\u30f3\u5316<\/li>\n<li>\u4e2d\u9593\u30c7\u30fc\u30bf\u306b\u5bfe\u3059\u308b\u30c7\u30a3\u30b9\u30afI\/O\u306e\u4f7f\u7528\u306e\u7121\u52b9\u5316<\/li>\n<\/ul>\n<h2 class=\"block-editor-rich-text__editable editor-rich-text__editable\" role=\"textbox\" contenteditable=\"true\" aria-multiline=\"true\" data-is-placeholder-visible=\"false\" aria-label=\"\u898b\u51fa\u3057\u3092\u5165\u529b...\" aria-autocomplete=\"list\">\u4e0d\u5177\u5408\u4fee\u6b63<\/h2>\n<ul>\n<li>DFTB3\u8a08\u7b97\u306b\u304a\u3051\u308b\u539f\u5b50\u30a8\u30cd\u30eb\u30ae\u30fc\u5206\u5272<\/li>\n<li>\u958b\u6bbb\u7cfb\u306b\u304a\u3051\u308b\u5168\u539f\u5b50\u4e2d\u6027\u3068\u307f\u306a\u3059\u521d\u671f\u96fb\u8377\u63a8<\/li>\n<li>Orbitally resolved SCC\u8a08\u7b97\u306b\u304a\u3051\u308bHubbard derivative\u30d1\u30e9\u30e1\u30fc\u30bf\u5024\u306e\u78ba\u8a8d<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>\u8ffd\u52a0\u6a5f\u80fd \u30e1\u30bf\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u8a08\u7b97 Quick-min\u3042\u308b\u3044\u306fFIRE\u6cd5\u306b\u3088\u308b\u69cb\u9020\u6700\u9069\u5316 LSQ\u6cd5\u306b\u3088\u308b\u521d\u671fMulliken\u96fb\u8377\u4e88\u6e2c \u6570\u5024\u5fae\u5206\u306b\u3088\u308bHessian\u8a08\u7b97\u306e\u4e2d\u65ad\u3068\u518d\u958b \u6570\u5024\u5fae\u5206\u306b\u3088\u308b\u30a8\u30cd\u30eb\u30ae\u30fc\u52fe\u914d\u8a08\u7b97 \u62e1\u5f35\u30d1\u30e9\u30e1 &hellip; <a href=\"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/?page_id=73\" class=\"more-link\"><span class=\"screen-reader-text\">&#8220;\u66f4\u65b0\u5c65\u6b74&#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=73","footnotes":""},"class_list":["post-73","page","type-page","status-publish","hentry","ja"],"_links":{"self":[{"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/pages\/73","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=73"}],"version-history":[{"count":1,"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/pages\/73\/revisions"}],"predecessor-version":[{"id":74,"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=\/wp\/v2\/pages\/73\/revisions\/74"}],"wp:attachment":[{"href":"https:\/\/www.chem.waseda.ac.jp\/dcdftbmd\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=73"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}