{"id":138,"date":"2012-06-22T18:59:10","date_gmt":"2012-06-23T00:59:10","guid":{"rendered":""},"modified":"2013-10-26T06:16:25","modified_gmt":"2013-10-25T21:16:25","slug":"si%e7%b5%90%e6%99%b6%e3%81%aetddft%e8%a7%a3%e6%9e%90-tddft_si","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=138","title":{"rendered":"Si\u7d50\u6676\u306eTDDFT\u89e3\u6790 TDDFT_Si"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>TDDFT\u3092\u5229\u7528\u3057\u3066\u3001Si\u7d50\u6676\u306e\u8a98\u96fb\u7387\u3092\u8a08\u7b97\u3059\u308b\u3002<\/p>\n<h3 id=\"kdb_field_exe_env\">\u5b9f\u884c\u74b0\u5883<\/h3>\n<p>CPU: Intel Xeon X5450 3GHz<\/p>\n<p>GPU:<\/p>\n<p>Memory:<\/p>\n<p>HDD:<\/p>\n<h3 id=\"kdb_field_description_simu_case\">\u8a73\u7d30\u8aac\u660e<\/h3>\n<table border=\"2\" cellpadding=\"0\" cellspacing=\"0\" width=\"434\">\n<colgroup>\n<col \/>\n<col \/>\n\t<\/colgroup>\n<thead>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u9805\u76ee<\/th>\n<th scope=\"col\" style=\"width: 251px;\">\n\t\t\t\t\u8aac\u660e<\/th>\n<\/tr>\n<\/thead>\n<tbody>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u5229\u7528\u6a5f\u80fd<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tTDDFT\u89e3\u6790\u6a5f\u80fd<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u8a08\u7b97\u30bf\u30a4\u30d7<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t\u8907\u6570\u56de\u306e\u8a08\u7b97<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u4e26\u5217\u6570<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t\u975e\u4e26\u5217<\/td>\n<\/tr>\n<tr height=\"18\">\n<th height=\"37\" rowspan=\"2\" scope=\"row\" style=\"height: 37px; width: 184px;\">\n\t\t\t\t\u53c2\u7167\u8a08\u7b97\u6642\u9593<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tSCF\u8a08\u7b97 1.6\u79d2<\/td>\n<\/tr>\n<tr height=\"19\">\n<td scope=\"row\" style=\"height: 19px; width: 251px;\">\n\t\t\t\tLRC\u8a08\u7b97 435\u79d2<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u7cfb\u306e\u7a2e\u985e<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t\u534a\u5c0e\u4f53<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u5468\u671f\u6027<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t3\u6b21\u5143<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u7d44\u6210<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tSi 2\u500b<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u683c\u5b50\u5b9a\u6570<\/th>\n<td style=\"width:251px;\">\n\t\t\t\ta =5.43 &Aring;<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u30d6\u30e9\u30d9\u30fc\u683c\u5b50<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t\u9762\u5fc3\u7acb\u65b9<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30d5\u30a1\u30a4\u30eb<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tSi_ldapw91_nc_01.pp<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u78c1\u6027<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t\u306a\u3057<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u30ab\u30c3\u30c8\u30aa\u30d5\u30a8\u30cd\u30eb\u30ae\u30fc<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t9 Rydberg<\/td>\n<\/tr>\n<tr height=\"18\">\n<th height=\"37\" rowspan=\"2\" scope=\"row\" style=\"height: 37px; width: 184px;\">\n\t\t\t\tk\u70b9\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tSCF\u8a08\u7b97\uff1a4&times;4&times;4<\/td>\n<\/tr>\n<tr height=\"19\">\n<td scope=\"row\" style=\"height: 19px; width: 251px;\">\n\t\t\t\tTDDFT\u8a08\u7b97\uff1a10&times;10&times;10<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u6ce2\u52d5\u95a2\u6570\u30bd\u30eb\u30d0\u30fc<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tlm+msd&rarr;rmm3<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u96fb\u8377\u5bc6\u5ea6\u6df7\u5408\u6cd5<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tbroyden2 amix=0.8<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u53ce\u675f\u5224\u5b9a<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t1e-10 3\u56de<\/td>\n<\/tr>\n<tr height=\"18\">\n<th height=\"55\" rowspan=\"3\" scope=\"row\" style=\"height: 55px; width: 184px;\">\n\t\t\t\t\u305d\u306e\u307b\u304b\u306e\u8a2d\u5b9a<\/th>\n<th style=\"width: 251px; background-color: rgb(153, 153, 153);\">\n\t\t\t\tTDDFT\u306e\u8a2d\u5b9a<\/th>\n<\/tr>\n<tr height=\"18\">\n<td scope=\"row\" style=\"height: 18px; width: 251px;\">\n\t\t\t\t\u3000exchange-correlation kernel : LRC<\/td>\n<\/tr>\n<tr height=\"19\">\n<td scope=\"row\" style=\"height: 19px; width: 251px;\">\n\t\t\t\t&nbsp; \u30ae\u30e3\u30c3\u30d7\u88dc\u6b63: 0.6 eV<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u4f5c\u696d\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc<\/th>\n<td style=\"width:251px;\">\n\t\t\t\ttddft\/Sibulk<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>&nbsp;<\/p>\n<ul>\n<li>\n\t\t<strong>\u8a08\u7b97\u7d50\u679c<\/strong><\/li>\n<\/ul>\n<p>\u5f97\u3089\u308c\u305f\u8a98\u96fb\u95a2\u6570\u3092\u4e0b\u56f3\u306b\u793a\u3059\u3002\u56f3\u306e\u8d64\u7dda\u304a\u3088\u3073\u7dd1\u7dda\u306f\u3001\u305d\u308c\u305e\u308c\u72ec\u7acb\u7c92\u5b50\u8fd1\u4f3c\u304a\u3088\u3073LRC\u3092\u7528\u3044\u305f\u5834\u5408\u306e\u8a98\u96fb\u30b9\u30da\u30af\u30c8\u30eb\u3067\u3042\u308b\u3002\u9577\u8ddd\u96e2\u76f8\u4e92\u4f5c\u7528\u306e\u88dc\u6b63\u3092\u884c\u3046\u3053\u3068\u306b\u3088\u308a\u3001\u7b2c1 \u30d4\u30fc\u30af\u306e\u5f37\u5ea6\u304c\u5f37\u304f\u306a\u308b\u69d8\u5b50\u304c\u5206\u304b\u308b\u3002\u306a\u304a\u3001\u672c\u7cfb\u3067\u306f\u3001TDDFT \u306b\u3088\u3063\u3066\u3082\u30ae\u30e3\u30c3\u30d7\u5024\u306e\u6539\u5584\u306f\u898b\u3089\u308c\u306a\u3044\u3002\u3053\u308c\u306f\u3001\u7d50\u6676\u306e\u3088\u3046\u306b\u6ce2\u52d5\u95a2\u6570\u304c\u5e83\u304c\u3063\u3066\u3044\u308b\u5834\u5408\u306b\u306f\u3001\u305d\u306e\u9593\u306e\u30af\u30fc\u30ed\u30f3\u76f8\u4e92\u4f5c\u7528\u304c\u5f31\u3044\u305f\u3081\u3060\u3068\u8003\u3048\u3089\u308c\u308b\u3002<\/p>\n<p class=\"rtecenter\"><img alt=\"\" src=\"\/kdb\/out\/i138_1.png\" \/><\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 TDDFT\u3092\u5229\u7528\u3057\u3066\u3001Si\u7d50\u6676\u306e\u8a98\u96fb\u7387\u3092\u8a08\u7b97\u3059\u308b\u3002 \u5b9f\u884c\u74b0\u5883 CPU: Intel Xeon X5450 3GHz GPU: Memory: HDD: \u8a73\u7d30\u8aac\u660e \u9805\u76ee \u8aac\u660e \u5229\u7528\u6a5f\u80fd TDDFT\u89e3\u6790\u6a5f\u80fd \u8a08\u7b97\u30bf\u30a4\u30d7 [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=138\">\u5168\u6587\u3092\u8aad\u3080<\/a>]<\/p>\n","protected":false},"author":50,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":[],"categories":[119],"tags":[151],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/138"}],"collection":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/users\/50"}],"replies":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=138"}],"version-history":[{"count":1,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/138\/revisions"}],"predecessor-version":[{"id":240,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/138\/revisions\/240"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=138"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=138"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=138"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}