{"id":191922,"date":"2019-12-08T17:31:54","date_gmt":"2019-12-08T09:31:54","guid":{"rendered":"\/\/m.iemloyee.com\/?p=191922"},"modified":"2019-12-25T22:40:34","modified_gmt":"2019-12-25T14:40:34","slug":"%e5%82%ac%e5%8c%96%e6%9d%90%e6%96%99dft%e8%ae%a1%e7%ae%97%e5%bc%80%e8%ae%b2%ef%bc%811%e6%9c%885-7%e6%97%a5-%e8%bf%98%e6%9c%89%e5%85%8d%e8%b4%b9%e5%8f%82%e4%bc%9a%e8%b5%84%e6%a0%bc","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=191922","title":{"rendered":"\u50ac\u5316\u6750\u6599DFT\u8ba1\u7b97\u5f00\u8bb2\uff011\u67085-7\u65e5 \u8fd8\u6709\u514d\u8d39\u53c2\u4f1a\u8d44\u683c"},"content":{"rendered":"

\u6750\u6599\u4eba\u57f9\u8bad\u89e3\u51b3\u65b9\u6848\u91cd\u78c5\u63a8\u51fa\u6750\u6599\u8ba1\u7b97\u7ebf\u4e0a\u57f9\u8bad\u4ee5\u6765\uff0c\u83b7\u5f97\u4e86\u5927\u91cf\u5c0f\u4f19\u4f34\u7684\u652f\u6301\u3002\u4e3a\u4e86\u66f4\u597d\u5730\u8ba9\u5927\u5bb6\u638c\u63e1\u6750\u6599\u8ba1\u7b97\uff0c2020\u5e741\u67085\u65e5-7\u65e5\uff0c\u6750\u6599\u4eba\u7279\u4e3e\u529e\u6750\u6599\u4eba\u8ba1\u7b97\u8bad\u7ec3\u8425\u7b2c\u5341\u573a\u2014\u2014\u50ac\u5316\u8ba1\u7b97\u4e13\u9898\uff0c\u7cfb\u6750\u6599\u4eba\u4e0e\u6e90\u8d44\u4fe1\u606f\u79d1\u6280(\u4e0a\u6d77)\u6709\u9650\u516c\u53f8\u3001\u5317\u4eac\u5e76\u884c\u79d1\u6280\u80a1\u4efd\u6709\u9650\u516c\u53f8\u8054\u5408\u4e3b\u529e\u3002<\/p>\n

\u57f9\u8bad\u4eae\u70b9<\/strong><\/p>\n

1.\u7cbe\u5fc3\u8bbe\u8ba1\u8bfe\u8868\uff0c\u8986\u76d6\u5149\u50ac\u5316\u3001\u7535\u50ac\u5316\u8ba1\u7b97\uff0c\u6709\u52a9\u4e8e\u5927\u5bb6\u5feb\u901f\u638c\u63e1\u5e76\u5207\u5165\u81ea\u5df1\u7684\u7814\u7a76\u4e3b\u9898\uff0c\u8fc5\u901f\u63d0\u9ad8\u7406\u8bba\u7814\u7a76\u6c34\u5e73\u3002<\/p>\n

2.\u672c\u6b21\u57f9\u8bad\u5c06\u5168\u7a0b\u5f55\u50cf\uff0c\u89c6\u9891\u526a\u8f91\u540e\u4e0a\u67b6\u6750\u6599\u4ebaAPP\uff0c\u5b66\u5458\u65e0\u9700\u53e6\u4ed8\u8d39\u5c31\u53ef\u83b7\u5f97\u89c6\u9891\u89c2\u770b\u6743\u9650\u3002<\/p>\n

3.\u8bfe\u7a0b\u63d0\u4f9b\u7684\u8d44\u6599\u5747\u4e3a\u7535\u5b50\u7248\uff0c\u8d60\u9001\u7ed9\u5b66\u5458\u3002\u6750\u6599\u4eba\u8fd8\u4e3a\u5b66\u5458\u51c6\u5907\u4e86\u4e13\u5c5eU\u76d8\u3002<\/p>\n

4.\u57f9\u8bad\u524d\u4e00\u5929\u540c\u4e00\u5730\u5740\uff0c\u6750\u6599\u4eba\u4e3e\u529e\u9752\u6750\u8bba\u575b\u3002\u53c2\u4e0e\u672c\u573a\u57f9\u8bad\uff0c\u8d60\u9001\u9752\u6750\u8bba\u575b\u53c2\u4f1a\u8d44\u683c\uff08\u9752\u6750\u8bba\u575b\u8be6\u7ec6\u4ecb\u7ecd\u8bf7\u6233\u6211\u76f4\u8fbe<\/a>\uff09<\/p>\n

\u57f9\u8bad\u8bb2\u5e08<\/strong><\/p>\n

\u65b9\u8001\u5e08\uff0c\u56fd\u5185985\u9ad8\u6821\u535a\u58eb\u6bd5\u4e1a\uff0c\u73b0\u4e3a\u6fb3\u6d32\u77e5\u540d\u5927\u5b66\u535a\u540e\u3002\u81ea2017\u5e74\u8d77\u62c5\u4efb\u6750\u6599\u4eba\u6750\u6599\u8ba1\u7b97\u79d1\u6280\u987e\u95ee\uff0c\u66fe\u4e8e2019\u5e741\u6708\u62c5\u4efb\u6750\u6599\u4eba\u50ac\u5316\u6750\u6599\u8ba1\u7b97\u57f9\u8bad\u8bb2\u5e08<\/p>\n

\u57f9\u8bad\u5b89\u6392<\/strong><\/p>\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\n\n\n\n\n\n\n\n\n
\n

\u65f6\u95f4<\/strong><\/p>\n<\/td>\n

\n

\u4e3b\u9898<\/strong><\/p>\n<\/td>\n

\n

\u5185\u5bb9<\/strong><\/p>\n<\/td>\n<\/tr>\n

\n

\u7b2c\u4e00\u5929<\/p>\n

 <\/p>\n

 <\/p>\n

 <\/p>\n

 <\/p>\n

 <\/p>\n

 <\/p>\n

 <\/p>\n<\/td>\n

\n

\u4e3b\u9898\u4e00\uff1a\u5149\u50ac\u5316\u3001\u7535\u50ac\u5316\u8ba1\u7b97\u57fa\u672c\u539f\u7406\u5165\u95e8<\/p>\n<\/td>\n<\/tr>\n

\n

8:00-8:30<\/p>\n<\/td>\n

\n

\u7b7e\u5230<\/p>\n<\/td>\n

\n

\u5b66\u5458\u6ce8\u518c\u62a5\u9053\uff0c\u9886\u53d6\u57f9\u8bad\u8d44\u6599<\/p>\n<\/td>\n<\/tr>\n

\n

8:30-9:30<\/p>\n<\/td>\n

\n

\u50ac\u5316\u57fa\u672c\u539f\u7406\u7b80\u4ecb<\/p>\n<\/td>\n

\n

1\u3001\u5149\u50ac\u5316\u5206\u7c7b\u4e0e\u57fa\u672c\u539f\u7406
\n 2\u3001\u7535\u50ac\u5316\u57fa\u672c\u539f\u7406
\n 3\u3001\u7814\u7a76\u5bf9\u8c61\u4e0e\u601d\u8def<\/p>\n<\/td>\n<\/tr>\n

\n

9:30-9:45<\/p>\n<\/td>\n

\n

\u7b54\u7591<\/p>\n<\/td>\n

\n

\u89e3\u7b54\u7591\u60d1\uff0c\u4e92\u52a8\u8ba8\u8bba<\/p>\n<\/td>\n<\/tr>\n

\n

9:45-10:45<\/p>\n<\/td>\n

\n

\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7b80\u4ecb<\/p>\n<\/td>\n

\n

1\u3001DFT\u7406\u8bba\u6846\u67b6\u4e0e\u8ba1\u7b97\u601d\u60f3
\n 2\u3001VASP\u4e2dDFT\u7684\u7406\u8bba\u5b9e\u73b0
\n 3\u3001\u5149\u50ac\u5316\u7535\u50ac\u5316\u8ba1\u7b97\u7b80\u4ecb<\/p>\n<\/td>\n<\/tr>\n

\n

10:45-11:15<\/p>\n<\/td>\n

\n

\u7b54\u7591\u8ba8\u8bba<\/p>\n<\/td>\n

\n

\u89e3\u7b54\u7591\u60d1\uff0c\u4e92\u52a8\u8ba8\u8bba<\/p>\n<\/td>\n<\/tr>\n

\n

11:00-12:00<\/p>\n<\/td>\n

\n

VASP\u5173\u952e\u53c2\u6570\u8bbe\u7f6e\u6280\u5de7<\/p>\n<\/td>\n

\n

1\u3001\u6240\u9700\u6587\u4ef6
\n 2\u3001\u5f71\u54cd\u8ba1\u7b97\u65f6\u95f4\u7684\u56e0\u7d20
\n 3\u3001\u5173\u952e\u53c2\u6570<\/p>\n<\/td>\n<\/tr>\n

\n

12:00-13:30<\/p>\n<\/td>\n

\n

\u5348\u9910<\/p>\n<\/td>\n

\u00a0<\/td>\n<\/tr>\n
\n

13:30-14:30<\/p>\n<\/td>\n

\n

\u50ac\u5316\u5242\u4f53\u7cfb\u6a21\u578b\u5efa\u7acb<\/p>\n<\/td>\n

\n

1\u50ac\u5316\u5242\u4f53\u7cfb\uff08\u6a21\u578b\uff09
\n 2\u91d1\u5c5e\u4f53\u7cfb\uff08\u4ee5Pt\u4e3a\u4f8b\uff09
\n 3\u534a\u5bfc\u4f53\u4f53\u7cfb\uff08\u4ee5TiO2\u4e3a\u4f8b\uff09
\n 4\u4e8c\u7ef4\u6750\u6599\uff08\u4ee51T MoS2\u4e3a\u4f8b\uff09
\n 5 \u5f02\u8d28\u7ed3\u7ed3\u6784<\/p>\n<\/td>\n<\/tr>\n

\n

14\uff1a30-15:30<\/p>\n<\/td>\n

\n

\u7b54\u7591\u4e0e\u4e0a\u673a\u5b9e\u8df5<\/p>\n<\/td>\n

\n

\u89e3\u7b54\u7591\u60d1\uff0c\u4e0a\u673a\u7ec3\u4e60<\/p>\n<\/td>\n<\/tr>\n

\n

15:30-16:30<\/p>\n<\/td>\n

\n

VASP\u8ba1\u7b97\u8f93\u5165\u6587\u4ef6\u51c6\u5907\u4e0e\u5355\u70b9\u80fd\u8ba1\u7b97<\/p>\n<\/td>\n

\n

1\u3001\u00a0\u5feb\u901f\u751f\u6210\u56db\u4e2a\u8f93\u5165\u6587\u4ef6
\n 2\u3001\u00a0VASP\u7ed3\u6784\u4f18\u5316\u4e0e\u5355\u70b9\u80fd\u8ba1\u7b97<\/p>\n<\/td>\n<\/tr>\n

\n

16:30-17\uff1a00<\/p>\n<\/td>\n

\n

\u7b54\u7591\u4e0e\u4e0a\u673a\u5b9e\u8df5<\/p>\n<\/td>\n

\n

\u89e3\u7b54\u7591\u60d1\uff0c\u4e0a\u673a\u7ec3\u4e60<\/p>\n<\/td>\n<\/tr>\n

\n

17:00-17:45<\/p>\n<\/td>\n

\n

\u6536\u655b\u53c2\u6570\u8ba1\u7b97<\/p>\n<\/td>\n

\n

1 \u7ed3\u6784\u4f18\u5316\u7684\u53c2\u6570\u8bbe\u5b9a
\n 2 k-point\u7684\u9009\u53d6
\n 3 cut-off energy\u7684\u9009\u53d6
\n 4 \u4f18\u5316\u7684\u6807\u51c6
\n 5 \u6848\u4f8b\u5c55\u793a\u4e0e\u7ec3\u4e60<\/p>\n<\/td>\n<\/tr>\n

\n

\u7b2c\u4e8c\u5929<\/p>\n

 <\/p>\n

 <\/p>\n

 <\/p>\n

 <\/p>\n

 <\/p>\n

 <\/p>\n<\/td>\n

\n

\u4e3b\u9898\u4e8c\uff1a\u5149\u50ac\u5316\u50ac\u5316\u6027\u80fd\u8ba1\u7b97<\/p>\n<\/td>\n<\/tr>\n

\n

8:30-9:30<\/p>\n<\/td>\n

\n

\u7ed3\u6784\u6027\u80fd\u8ba1\u7b97<\/p>\n<\/td>\n

\n

1\u57fa\u672c\u5316\u5b66\u6027\u8d28
\n 2 \u57fa\u672c\u529b\u5b66\u6027\u8d28
\n 3 \u6848\u4f8b\u5c55\u793a\u4e0e\u7ec3\u4e60<\/p>\n<\/td>\n<\/tr>\n

\n

9:30-10:15<\/p>\n<\/td>\n

\n

\u7b54\u7591\u4e0e\u4e0a\u673a\u5b9e\u8df5<\/p>\n<\/td>\n

\n

\u89e3\u7b54\u7591\u60d1\uff0c\u4e0a\u673a\u7ec3\u4e60<\/p>\n<\/td>\n<\/tr>\n

\n

10:15-11:15<\/p>\n<\/td>\n

\n

\u50ac\u5316\u6027\u80fd\u8ba1\u7b97\uff081\uff09<\/p>\n<\/td>\n

\n

1\u3001GGA+U
\n 2\u3001\u6742\u5316\u6cdb\u51fd
\n 3\u3001\u65b9\u6cd5\u6bd4\u8f83<\/p>\n<\/td>\n<\/tr>\n

\n

11\uff1a15-12\uff1a00<\/p>\n<\/td>\n

\n

\u7b54\u7591\u4e0e\u4e0a\u673a\u5b9e\u8df5<\/p>\n<\/td>\n

\n

\u89e3\u7b54\u7591\u60d1\uff0c\u4e0a\u673a\u7ec3\u4e60<\/p>\n<\/td>\n<\/tr>\n

\n

12:00-13:30<\/p>\n<\/td>\n

\n

\u5348\u9910<\/p>\n<\/td>\n

\u00a0<\/td>\n<\/tr>\n
\n

13:30-14\uff1a30<\/p>\n<\/td>\n

\n

\u50ac\u5316\u6027\u80fd\u8ba1\u7b97\uff082\uff09<\/p>\n<\/td>\n

\n

1\u3001k\u70b9\u7684\u9009\u53d6\u4e0e\u9ad8\u5bf9\u79f0\u70b9
\n 2\u3001\u80fd\u5e26\u7ed3\u6784\u7684\u8ba1\u7b97<\/p>\n<\/td>\n<\/tr>\n

\n

14\uff1a30-15\uff1a30<\/p>\n<\/td>\n

\n

\u7b54\u7591\u4e0e\u4e0a\u673a\u5b9e\u8df5<\/p>\n<\/td>\n

\n

\u89e3\u7b54\u7591\u60d1\uff0c\u4e0a\u673a\u7ec3\u4e60<\/p>\n<\/td>\n<\/tr>\n

\n

15:30-16:30<\/p>\n<\/td>\n

\n

\u50ac\u5316\u6027\u80fd\u8ba1\u7b97\uff083\uff09<\/p>\n<\/td>\n

\n

1\u3001DOS\u56fe\u8ba1\u7b97
\n 2\u3001\u529f\u51fd\u6570\u8ba1\u7b97
\n 3\u3001\u5149\u7684\u5438\u6536\u8c31\u8ba1\u7b97
\n 4\u3001\u58f0\u5b50\u8c31\u8ba1\u7b97<\/p>\n<\/td>\n<\/tr>\n

\n

16\uff1a30-17\uff1a45<\/p>\n<\/td>\n

\n

\u7b54\u7591\u4e0e\u4e0a\u673a\u5b9e\u8df5<\/p>\n<\/td>\n

\n

\u89e3\u7b54\u7591\u60d1\uff0c\u4e0a\u673a\u7ec3\u4e60<\/p>\n<\/td>\n<\/tr>\n

\n

\u7b2c\u4e09\u5929<\/p>\n

 <\/p>\n

 <\/p>\n

 <\/p>\n

 <\/p>\n

 <\/p>\n

 <\/p>\n

 <\/p>\n

 <\/p>\n

 <\/p>\n

 <\/p>\n

 <\/p>\n

 <\/p>\n<\/td>\n

\n

\u4e3b\u9898\u4e09\uff1a\u5316\u5b66\u53cd\u5e94\u8ba1\u7b97<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n<\/tr>\n

\n

8\uff1a30-9\uff1a30<\/p>\n<\/td>\n

\n

\u5316\u5b66\u53cd\u5e94\u8ba1\u7b97\u7b80\u4ecb<\/p>\n<\/td>\n

\n

1\u3001\u5149\u89e3\u6c34
\n 2\u3001\u56fa\u6c2e
\n 3\u3001\u78b3\u8fd8\u539f
\n 4\u3001\u6c61\u67d3\u7269\u964d\u89e3<\/p>\n<\/td>\n<\/tr>\n

\n

9\uff1a30-10\uff1a00<\/p>\n<\/td>\n

\n

\u4f53\u7cfb\u5efa\u7acb<\/p>\n<\/td>\n

\n

\u9897\u7c92\u3001\u5206\u5b50\u6a21\u578b\u5efa\u7acb<\/p>\n<\/td>\n<\/tr>\n

\n

10\uff1a00-10\uff1a30<\/p>\n<\/td>\n

\n

\u7b54\u7591\u4e0e\u4e0a\u673a\u5b9e\u8df5<\/p>\n<\/td>\n

\n

\u89e3\u7b54\u7591\u60d1\uff0c\u4e0a\u673a\u7ec3\u4e60<\/p>\n<\/td>\n<\/tr>\n

\n

10\uff1a30-11\uff1a30<\/p>\n<\/td>\n

\n

\u5316\u5b66\u53cd\u5e94\u4f53\u7cfb\u7684\u4f18\u5316<\/p>\n<\/td>\n

\n

1\u3001\u5316\u5b66\u53cd\u5e94\u4f53\u7cfb\u7684\u8ba1\u7b97\u6761\u4ef6
\n 2\u3001\u8303\u5fb7\u534e\u529b\u4fee\u6b63
\n 3\u3001\u79bb\u5b50\u4e0e\u81ea\u7531\u57fa
\n 4\u3001\u7535\u8377\u5206\u5e03\u56fe
\n 5\u3001\u53cd\u5e94\u8def\u5f84\u8ba1\u7b97\u4e0eAIMD\u6a21\u62df\u7b80\u4ecb<\/p>\n<\/td>\n<\/tr>\n

\n

11:30-12\uff1a00<\/p>\n<\/td>\n

\n

\u6848\u4f8b\u5c55\u793a\u4e0e\u7ec3\u4e60<\/p>\n<\/td>\n

\n

\u89e3\u7b54\u7591\u60d1\uff0c\u4e0a\u673a\u7ec3\u4e60<\/p>\n<\/td>\n<\/tr>\n

\n

\u4e3b\u9898\u56db \u7535\u50ac\u5316\u8ba1\u7b97<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n<\/tr>\n

\n

12\uff1a00-13\uff1a30<\/p>\n<\/td>\n

\n

\u5348\u9910<\/p>\n<\/td>\n

\n

 <\/p>\n<\/td>\n<\/tr>\n

\n

13\uff1a30-14\uff1a30<\/p>\n<\/td>\n

\n

\u7535\u50ac\u5316\u53cd\u5e94\u7684\u8ba1\u7b97\uff08\u4e00\uff09<\/p>\n<\/td>\n

\n

1\u3001\u7535\u50ac\u5316\u8ba1\u7b97\u57fa\u672c\u6d41\u7a0b
\n 2\u3001\u53cd\u5e94\u8fc7\u7535\u52bf\u7684\u8ba1\u7b97
\n 3\u3001\u53f0\u9636\u56fe\u4e0e\u706b\u5c71\u56fe<\/p>\n<\/td>\n<\/tr>\n

\n

14\uff1a30-15\uff1a00<\/p>\n<\/td>\n

\n

\u7b54\u7591\u4e0e\u4e0a\u673a\u6848\u4f8b<\/p>\n<\/td>\n

\n

\u89e3\u7b54\u7591\u60d1\uff0c\u4e0a\u673a\u7ec3\u4e60<\/p>\n<\/td>\n<\/tr>\n

\n

15\uff1a00-16\uff1a00<\/p>\n<\/td>\n

\n

\u7535\u50ac\u5316\u53cd\u5e94\u7684\u8ba1\u7b97\uff08\u4e8c\uff09<\/p>\n<\/td>\n

\n

1\u3001\u8d35\u91d1\u5c5eORR\u50ac\u5316
\n 2\u3001\u534a\u5bfc\u4f53\u3001\u7edd\u7f18\u4f53ORR\u3001OER\u50ac\u5316<\/p>\n<\/td>\n<\/tr>\n

\n

16\uff1a00-16\uff1a45<\/p>\n<\/td>\n

\n

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