{"id":136,"date":"2012-06-22T18:44:01","date_gmt":"2012-06-22T09:44:01","guid":{"rendered":""},"modified":"2013-10-26T06:07:03","modified_gmt":"2013-10-25T21:07:03","slug":"%e3%83%ab%e3%83%81%e3%83%ab%e5%9e%8btio2%e7%b5%90%e6%99%b6%e3%81%aehse06%e3%83%8f%e3%82%a4%e3%83%96%e3%83%aa%e3%83%83%e3%83%89%e6%b1%8e%e9%96%a2%e6%95%b0%e3%81%ab%e3%82%88%e3%82%8b%e7%8a%b6%e6%85%8b","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=136","title":{"rendered":"\u30eb\u30c1\u30eb\u578bTiO2\u7d50\u6676\u306eHSE06\u30cf\u30a4\u30d6\u30ea\u30c3\u30c9\u6c4e\u95a2\u6570\u306b\u3088\u308b\u72b6\u614b\u5bc6\u5ea6\u89e3\u6790 HSE06_TiO2_rutile"},"content":{"rendered":"

\u6982\u8981<\/h3>\n

\u30eb\u30c1\u30eb\u578bTiO2<\/sub>\u7d50\u6676\u306e\u72b6\u614b\u5bc6\u5ea6\u3092\u3001\u30cf\u30a4\u30d6\u30ea\u30c3\u30c9\u6c4e\u95a2\u6570\u6cd5\u306b\u3088\u3063\u3066\u8a55\u4fa1\u3059\u308b\u3002\u305f\u3060\u3057\u3001\u901a\u5e38\u306e\u30a6\u30eb\u30c8\u30e9\u30bd\u30d5\u30c8\u578b\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3067\u306f\u306a\u304f\u30ce\u30eb\u30e0\u4fdd\u5b58\u578b\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3092\u5229\u7528\u3057\u3066\u8a08\u7b97\u3092\u884c\u3046\u3002<\/p>\n

\u5b9f\u884c\u74b0\u5883<\/h3>\n

CPU: Intel Xeon X5660 2.80GHz<\/p>\n

GPU:<\/p>\n

Memory:<\/p>\n

HDD:<\/p>\n

\u8a73\u7d30\u8aac\u660e<\/h3>\n\n\n\n\n\t<\/colgroup>\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n
\n\t\t\t\t\u9805\u76ee<\/th>\n\n\t\t\t\t\u8aac\u660e<\/th>\n<\/tr>\n<\/thead>\n
\n\t\t\t\t\u5229\u7528\u6a5f\u80fd<\/th>\n\n\t\t\t\t\u30cf\u30a4\u30d6\u30ea\u30c3\u30c9\u6c4e\u95a2\u6570\u6a5f\u80fd<\/td>\n<\/tr>\n
\n\t\t\t\t\u72b6\u614b\u5bc6\u5ea6\u8a08\u7b97\u6a5f\u80fd<\/td>\n<\/tr>\n
\n\t\t\t\t\u8a08\u7b97\u30bf\u30a4\u30d7<\/th>\n\n\t\t\t\t1\u56de\u306e\u8a08\u7b97<\/td>\n<\/tr>\n
\n\t\t\t\t\u4e26\u5217\u6570<\/th>\n\n\t\t\t\t\u30d0\u30f3\u30c93 \u4e26\u5217 k\u70b98\u4e26\u5217<\/td>\n<\/tr>\n
\n\t\t\t\t\u53c2\u7167\u8a08\u7b97\u6642\u9593<\/th>\n\n\t\t\t\t5500 \u79d2<\/td>\n<\/tr>\n
\n\t\t\t\t\u7cfb\u306e\u7a2e\u985e<\/th>\n\n\t\t\t\t\u7d76\u7e01\u4f53<\/td>\n<\/tr>\n
\n\t\t\t\t\u5468\u671f\u6027<\/th>\n\n\t\t\t\t3\u6b21\u5143<\/td>\n<\/tr>\n
\n\t\t\t\t\u7d44\u6210<\/th>\n\n\t\t\t\tTi 2\u500b O 4\u500b<\/td>\n<\/tr>\n
\n\t\t\t\t\u683c\u5b50\u5b9a\u6570<\/th>\n\n\t\t\t\ta =4.655 Å<\/td>\n<\/tr>\n
\n\t\t\t\tc = 2.986 Å<\/td>\n<\/tr>\n
\n\t\t\t\t\u30d6\u30e9\u30d9\u30fc\u683c\u5b50<\/th>\n\n\t\t\t\t\u6b63\u65b9<\/td>\n<\/tr>\n
\n\t\t\t\t\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30d5\u30a1\u30a4\u30eb<\/th>\n\n\t\t\t\tTi_ggapbe_nc_02.gncpp2<\/td>\n<\/tr>\n
\n\t\t\t\tO_ggapbe_nc.pp<\/td>\n<\/tr>\n
\n\t\t\t\t\u78c1\u6027<\/th>\n\n\t\t\t\t\u306a\u3057<\/td>\n<\/tr>\n
\n\t\t\t\t\u30ab\u30c3\u30c8\u30aa\u30d5\u30a8\u30cd\u30eb\u30ae\u30fc<\/th>\n\n\t\t\t\t65 Rydberg<\/td>\n<\/tr>\n
\n\t\t\t\tk\u70b9\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0<\/th>\n\n\t\t\t\t2×2×3<\/td>\n<\/tr>\n
\n\t\t\t\t\u6ce2\u52d5\u95a2\u6570\u30bd\u30eb\u30d0\u30fc<\/th>\n\n\t\t\t\tlm+msd→rmm3<\/td>\n<\/tr>\n
\n\t\t\t\t\u96fb\u8377\u5bc6\u5ea6\u6df7\u5408\u6cd5<\/th>\n\n\t\t\t\tpulay amix=0.4<\/td>\n<\/tr>\n
\n\t\t\t\t\u53ce\u675f\u5224\u5b9a<\/th>\n\n\t\t\t\t1e-8 3\u56de<\/td>\n<\/tr>\n
\n\t\t\t\t\u305d\u306e\u307b\u304b\u306e\u8a2d\u5b9a<\/th>\n\n\t\t\t\t\u30cf\u30a4\u30d6\u30ea\u30c3\u30c9\u6c4e\u95a2\u6570\u306e\u8a2d\u5b9a<\/th>\n<\/tr>\n
\n\t\t\t\t\u3000\u5229\u7528\u3059\u308b\u6c4e\u95a2\u6570\uff1aHSE06<\/td>\n<\/tr>\n
\n\t\t\t\t  α=0.25<\/td>\n<\/tr>\n
\n\t\t\t\t  ω=0.106<\/td>\n<\/tr>\n
\n\t\t\t\t\u72b6\u614b\u5bc6\u5ea6\u306e\u8a2d\u5b9a<\/th>\n<\/tr>\n
\n\t\t\t\t\u3000\u56db\u9762\u4f53\u6cd5\u3092\u4f7f\u7528<\/td>\n<\/tr>\n
\n\t\t\t\t\u4f5c\u696d\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc<\/th>\n\n\t\t\t\thyb\/TiO2\/HSE06\u4ee5\u4e0b<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

 <\/p>\n