{"id":46907,"date":"2016-10-18T14:00:02","date_gmt":"2016-10-18T06:00:02","guid":{"rendered":"\/\/m.iemloyee.com\/?p=46907"},"modified":"2016-10-17T20:12:30","modified_gmt":"2016-10-17T12:12:30","slug":"science%ef%bc%9a%e4%bb%8e%e7%90%86%e8%ae%ba%e5%87%ba%e5%8f%91%ef%bc%8c%e9%87%8d%e6%96%b0%e8%ae%a4%e8%af%86%e5%92%8c%e8%ae%be%e8%ae%a1%e6%96%b0%e6%9d%90%e6%96%99%ef%bc%81","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=46907","title":{"rendered":"Science\uff1a\u4ece\u7406\u8bba\u51fa\u53d1\uff0c\u91cd\u65b0\u8ba4\u8bc6\u548c\u8bbe\u8ba1\u65b0\u6750\u6599\uff01"},"content":{"rendered":"

\u3010\u5f15\u8a00\u3011<\/strong><\/p>\n

\u4e00\u4e2a\u591a\u4e16\u7eaa\u4ee5\u6765\uff0c\u6750\u6599\u79d1\u5b66\u5bb6\u5df2\u7ecf\u80fd\u591f\u8ba1\u7b97\u5316\u5408\u7269\u76f8\u5e94\u7684\u7ed3\u6784\u3001\u7535\u5b50\u6001\u4ee5\u53ca\u529b\u5b66\u6027\u8d28\u6240\u5448\u73b0\u51fa\u6765\u7684\u5b9e\u9a8c\u6570\u636e\u3002\u800c\u8fd9\u4e9b\u6570\u636e\uff0c\u4fe8\u7136\u5df2\u7ecf\u6210\u4e3a\u53d1\u5c55\u3001\u9009\u62e9\u548c\u4e43\u81f3\u8bbe\u8ba1\u6750\u6599\u7684\u57fa\u77f3\u3002\u8fc7\u53bb\u7684\u51e0\u5341\u5e74\u4e2d\uff0c\u57fa\u4e8e\u91cf\u5b50\u529b\u5b66\u8ba1\u7b97\u7684\u6570\u636e\u5df2\u7ecf\u5927\u5927\u589e\u5f3a\u4e86\u5b9e\u9a8c\u6570\u636e\u7684\u83b7\u5f97\u3002\u5927\u90e8\u5206\u6570\u636e\u662f\u901a\u8fc7\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u83b7\u5f97\u7684\uff0c\u8fd9\u9879\u7406\u8bba\u53ef\u4ee5\u8ba1\u7b97\u6750\u6599\u7684\u7535\u5b50\u7ed3\u6784\u4ece\u800c\u63d0\u4f9b\u6750\u6599\u539f\u5b50\u5c3a\u5ea6\u7684\u6027\u8d28\u3002\u5c3d\u7ba1\u7406\u8bba\u4e0a\uff0c\u6570\u636e\u5e93\u80fd\u591f\u5305\u542b\u6750\u6599\u7684\u6240\u6709\u4fe1\u606f\uff0c\u4f46\u7a77\u5c3d\u5b83\uff0c\u4ecd\u7136\u5b58\u5728\u8bb8\u591a\u6311\u6218\u3002\u8ba1\u7b97\u6570\u636e\u5e93\u4e0d\u4ec5\u80fd\u591f\u63d0\u4f9b\u6750\u6599\u7cfb\u7edf\u7684\u4fe1\u606f\uff0c\u8fd8\u80fd\u591f\u63d0\u4f9b\u4e00\u4e9b\u5f53\u524d\u5b9e\u9a8c\u5ba4\u5e76\u6ca1\u6709\u88ab\u5408\u6210\u51fa\u6765\u7684\u6750\u6599\u7684\u4fe1\u606f\uff0c\u56e0\u6b64\uff0c\u6570\u636e\u5e93\u80fd\u591f\u4e3a\u65b0\u6750\u6599\u7684\u800c\u53d1\u73b0\u63d0\u4f9b\u4e00\u4e9b\u80cc\u666f\u548c\u65b9\u5411\u4fe1\u606f\u3002<\/p>\n

\u5176\u4e2d\uff0cDFT\u6570\u636e\u5e93\u7684\u4e00\u9879\u6d41\u884c\u7684\u5e94\u7528\u4fbf\u662f\u70ed\u529b\u5b66\u7a33\u5b9a\u6027\u5206\u6790\uff0c\u56e0\u6b64\uff0c\u5bf9\u4e8e\u4e00\u7ec4\u7ed9\u5b9a\u7684\u5316\u5b66\u5143\u7d20\uff0c\u5728\u4f4e\u6e29\u4e0b\u7a33\u5b9a\u7684\u7ec4\u6210\u548c\u7ed3\u6784\u5206\u6790\u80fd\u591f\u88ab\u786e\u5b9a\u4e0b\u6765\u3002\u6570\u636e\u5e93\u89c4\u6a21\u5728\u7a33\u5b9a\u589e\u957f\uff0c\u65e2\u662f\u56e0\u4e3a\u65b0\u7684\u7cfb\u7edf\u5305\u542b\u4e86\u65b0\u7684\u6676\u4f53\u7ed3\u6784\u548c\u7ec4\u6210\uff0c\u4e5f\u662f\u56e0\u4e3a\u7406\u8bba\u8ba1\u7b97\u65b9\u9762\uff0c\u66f4\u591a\u7684\u662f\u5e0c\u671b\u80fd\u591f\u786e\u5b9a\u6709\u7528\u7684\u6750\u6599\u7684\u4fe1\u606f\uff0c\u4f8b\u5982\uff0c\u7535\u6c60\u6216\u8005\u592a\u9633\u80fd\u65b9\u9762\u7684\u65b0\u6750\u6599\u3002<\/p>\n

\"01\"<\/p>\n

\u56fe<\/strong>1:NOMAD<\/strong>\u62a5\u9053\u7684<\/strong>2014<\/strong>\u5e74<\/strong>12<\/strong>\u6708\u5230<\/strong>2016<\/strong>\u5e74<\/strong>9<\/strong>\u6708\u901a\u8fc7<\/strong>DFT<\/strong>\u65b9\u6cd5\u8ba1\u7b97\u7684\u6570\u91cf\u5206\u5e03\u56fe<\/strong><\/p>\n

\u3010\u89c2\u70b9\u9610\u8ff0\u3011<\/strong><\/p>\n

\u8fd1\u65e5\uff0c\u4e39\u9ea6\u79d1\u6280\u5927\u5b66\u7684Kristian S. Thygesen\u548cKarsten W. Jacobsen\u5408\u4f5c\u64b0\u5199\u4e86\u4e00\u7bc7\u5173\u4e8e\u5f53\u524d\u6750\u6599\u79d1\u5b66\u9886\u57df\u5229\u7528\u7406\u8bba\u8ba1\u7b97\u7684\u73b0\u72b6\u7684\u8bc4\u8ff0\uff0c\u7cfb\u7edf\u5206\u6790\u4e86\u5f53\u524d\u57fa\u4e8e\u8ba1\u7b97\u6750\u6599\u6570\u636e\u5e93\u9886\u57df\u5728\u6750\u6599\u5e94\u7528\u548c\u8bbe\u8ba1\u4e0a\u672a\u6765\u53d1\u5c55\u7684\u673a\u9047\u548c\u6311\u6218\u3002<\/p>\n

\u4ed6\u4eec\u7684\u89c2\u70b9\u4e3b\u8981\u5305\u62ec\u4ee5\u4e0b\u4e94\u4e2a\u65b9\u9762\uff1a<\/p>\n

1. \u6570\u636e\u8868\u793a\u6cd5\uff08<\/strong>DATA REPRESENTATION<\/strong>\uff09<\/strong><\/p>\n

\u4ed6\u4eec\u8ba4\u4e3a\uff0c\u7406\u8bba\u6570\u636e\uff0c\u76f8\u5bf9\u4e8e\u5b9e\u9a8c\u6570\u636e\u800c\u8a00\uff0c\u5177\u6709\u6613\u5206\u8fa8\u548c\u6613\u91cd\u590d\u7684\u4f18\u52bf\u3002DFT\u8ba1\u7b97\u5c31\u662f\u4fa7\u91cd\u4e8e\u539f\u5b50\u6570\u91cf\u548c\u6240\u6709\u539f\u5b50\u4f4d\u7f6e\uff0c\u5916\u52a0\u4e00\u4e9b\u5176\u4ed6\u56e0\u7d20\u5c31\u53ef\u4ee5\u63cf\u8ff0\u4e00\u4e2a\u590d\u6742\u7cfb\u7edf\u3002<\/p>\n

2. \u6570\u636e\u8d28\u91cf\uff08<\/strong>DATA QUALITY<\/strong>\uff09<\/strong><\/p>\n

\u8ba1\u7b97\u6750\u6599\u79d1\u5b66\uff0c\u5e94\u7528\u4e00\u7cfb\u5217\u4ee3\u7801\u6765\u89e3\u51b3DFT\u672c\u5f81\u65b9\u7a0b\uff0c\u4f46\u662f\u9700\u8981\u5e94\u7528\u4e0d\u540c\u7684\u6570\u503c\u65b9\u6cd5\u3002\u5728\u7b80\u5355\u7684\u60c5\u51b5\u4e0b\uff0c\u8ba1\u7b97\u5143\u7d20\u6676\u4f53\u72b6\u6001\u65b9\u7a0b\uff0c\u53ef\u4ee5\u5efa\u7acb\u4e0d\u540c\u7684\u4ee3\u7801\u4e4b\u95f4\u7684\u534f\u8bae\u3002\u5f53\u524d\uff0c\u5bf9\u66f4\u590d\u6742\u7684\u6750\u6599\u6027\u8d28\u7684\u8ba1\u7b97\u4ecd\u7136\u662f\u4e00\u5927\u6311\u6218\uff0c\u5e76\u4e14\u7cbe\u5ea6\u9700\u8981\u4f30\u8ba1\u3002\u4f46\u4e0d\u5e78\u7684\u662f\uff0c\u4e0d\u540c\u4ee3\u7801\u4e4b\u95f4\u8f93\u51fa\u4e0d\u540c\uff0c\u4ee5\u81f3\u4e8e\u56f0\u96be\u66f4\u5927\u3002\u8fd9\u4e2a\u95ee\u9898\u6b63\u5728\u88ab\u6b27\u6d32\u8054\u76df\u5353\u8d8a\u4e2d\u5fc3\u7684\u65b0\u6750\u6599\u53d1\u73b0\u5b9e\u9a8c\u5ba4\u89e3\u51b3\u3002<\/p>\n

3. \u590d\u6742\u4f53\u7cfb\uff08<\/strong>COMPLEX SYSTEMS<\/strong>\uff09<\/strong><\/p>\n

\u8ba1\u7b97\u6570\u636e\u5e93\u4e3b\u8981\u4ec5\u5305\u542b\u7b80\u5355\u6676\u4f53\u7ed3\u6784\u4e2d\u7684\u56fa\u4f53\u9897\u7c92\u5165\u95e8\u7ea7\u4fe1\u606f\uff0c\u4e3b\u8981\u662f\u56e0\u4e3a\u8ba1\u7b97\u65f6\u95f4\u968f\u7740\u5355\u4f4d\u6676\u80de\u4e2d\u539f\u5b50\u6570\u7684\u589e\u52a0\u5448\u73b0\u6307\u6570\u578b\u589e\u957f\u3002\u7136\u800c\uff0c\u5f88\u591a\u6750\u6599\u7684\u6027\u8d28\u53d7\u5230\u7f3a\u9677\u4f4d\u7684\u5f71\u54cd\uff0c\u4f8b\u5982\uff0c\u7a7a\u7a74\u3001\u672c\u5f81\u7f3a\u9677\u6216\u8005\u6742\u8d28\u7f3a\u9677\u4ea6\u6216\u662f\u5b58\u5728\u754c\u9762\u3002\u6240\u4ee5\uff0c\u5728\u5f88\u591a\u5e94\u7528\u4e2d\uff0c\u6570\u636e\u5e93\u4e2d\u5bf9\u4e8e\u7b80\u5355\u6750\u6599\u7684\u63cf\u8ff0\u4e0d\u4f1a\u90a3\u4e48\u76f4\u63a5\u5730\u8fdb\u884c\u9648\u8ff0\u3002<\/p>\n

\"02\"<\/p>\n

\u56fe<\/strong>2<\/strong>\uff1a\u5355\u80de\u7ecf\u8fc7\u5468\u671f\u6027\u91cd\u590d\u5f62\u6210\u7b80\u5355\u56fa\u4f53\u7269\u8d28\u7684\u793a\u4f8b\uff0c\u4ee5\u53ca\u5176\u4e2d\u7684\u7f3a\u9677\u6a21\u578b<\/strong><\/p>\n

4\u3001DFT<\/strong>\u4e4b\u5916\uff08<\/strong>BEYOND DFT<\/strong>\uff09<\/strong><\/p>\n

\u8bb8\u591a\u6750\u6599\u6027\u8d28\u6216\u8005\u73b0\u8c61\u90fd\u8d85\u51fa\u4e86DFT\u8ba1\u7b97\u80fd\u591f\u63cf\u8ff0\u7684\u8303\u7574\u3002\u4f8b\u5982\uff0c\u5bf9\u6807\u51c6DFT\u65b9\u6cd5\u7684\u5404\u79cd\u4fee\u6b63\u53ef\u4ee5\u88ab\u7528\u4e8e\u7814\u7a76\u5149\u5b50\u5438\u6536\u6750\u6599\u5e76\u5e94\u7528\u4e8e\u592a\u9633\u80fd\u7535\u6c60\u548c\u5149\u50ac\u5316\u9886\u57df\uff0c\u4f46\u5982\u4eca\u6700\u597d\u5173\u4e8e\u7535\u5b50\u80fd\u5e26\u7ed3\u6784\u6216\u9009\u62e9\u6027\u8c31\u7b49\u6027\u8d28\u7684\u6700\u597d\u7684\u8ba1\u7b97\u65b9\u6cd5\u662f\u57fa\u4e8e\u591a\u4f53\u5fae\u6270\u7406\u8bba\u3002\u5927\u81f4\u88ab\u79f0\u4f5cGW\u6216\u8005Bethe-Salpeter\u65b9\u6cd5\u3002\u7136\u800c\uff0c\u8fd9\u4e9b\u65b0\u7684\u65b9\u6cd5\u5e94\u7528\u8d77\u6765\uff0c\u6bd4DFT\u65b9\u6cd5\u6765\u8bf4\u6210\u672c\u8981\u9ad8\u5f88\u591a\uff0c\u8fd9\u5c31\u4f7f\u5f97\u6570\u636e\u7684\u8d28\u91cf\u548c\u8fde\u8d2f\u6027\u663e\u5f97\u5c24\u4e3a\u91cd\u8981\u3002<\/p>\n

5. \u673a\u5668\u81ea\u6211\u5b66\u4e60\uff08<\/strong>MACHINE LEARNING<\/strong>\uff09<\/strong><\/p>\n

\u8ba1\u7b97\u6750\u6599\u6570\u636e\u5e93\u53ef\u80fd\u5728\u67d0\u4e9b\u65b9\u9762\u8fd8\u503c\u5f97\u5546\u69b7\u3002\u7136\u800c\uff0c\u968f\u7740\u8ba1\u7b97\u6570\u636e\u5e93\u7684\u589e\u957f\uff0c\u5173\u4e8e\u8c03\u67e5\u6750\u6599\u7a7a\u95f4\u7684\u65b0\u7684\u53ef\u80fd\u81ea\u7136\u5c31\u51fa\u73b0\u4e86\u3002\u4ece\u673a\u5668\u81ea\u6211\u5b66\u4e60\u4e2d\u5efa\u7acb\u6216\u8c03\u6574\u7528\u4e8e\u53d1\u73b0\u548c\u5206\u6790\u8ba1\u7b97\u6750\u6599\u7684\u5de5\u5177\u662f\u4ef6\u5341\u5206\u6709\u5fc5\u8981\u7684\u4e8b\u60c5\uff0c\u5e76\u4e14\uff0c\u4e5f\u6709\u53ef\u80fd\u5e94\u7528\u8fd9\u4e9b\u5de5\u5177\u6765\u5b66\u4e60\u4e00\u4e9b\u65b0\u7684\u6750\u6599\u76f8\u5173\u6027\u6216\u7ed3\u6784-\u6027\u80fd\u5173\u7cfb\u3002\u8fd9\u79cd\u7c7b\u578b\u7684\u7b80\u5355\u5173\u7cfb\u4e5f\u662f\u6750\u6599\u79d1\u5b66\u548c\u5316\u5b66\u7684\u4e00\u4e2a\u91cd\u8981\u7ec4\u6210\u90e8\u5206\u3002<\/p>\n

\u539f\u6587\u94fe\u63a5\uff1a<\/strong>Making the most of materials computations<\/a> \uff08Science,\u00a02016,\u00a0\u00a0DOI:<\/strong> 10.1126\/science.aah4776\uff09<\/p>\n

\u672c\u6587\u7531\u6750\u6599\u4eba\u7f16\u8f91\u90e8\u8ba1\u7b97\u6750\u6599\u7ec4Carbon<\/strong>\u4f9b\u7a3f\uff0c\u6750\u6599\u725b\u7f16\u8f91\u6574\u7406\u3002<\/p>\n

\u6b22\u8fce\u8bd5\u7528\u6750\u6599\u4eba\u4ee3\u7406\u7684\u5929\u6cb32\u53f7\u8d85\u7ea7\u8ba1\u7b97\u673a\uff1b\u53c2\u4e0e\u8ba1\u7b97\u6750\u6599\u8bdd\u9898\u8ba8\u8bba\uff0c\u8bf7\u52a0\u5165\u6750\u6599\u4eba\u8ba1\u7b97\u6750\u6599\u7fa4\uff08562663183\uff09\uff1b\u53c2\u4e0e\u8ba1\u7b97\u6750\u6599\u6587\u732e\u89e3\u8bfb\u548c\u6587\u732e\u6c47\u603b\u53ca\u8ba1\u7b97\u6750\u6599\u77e5\u8bc6\u79d1\u666e\u7b49\uff0c\u8bf7\u52a0\u5165\u6750\u6599\u4eba\u7f16\u8f91\u90e8\u8ba1\u7b97\u6750\u6599\u7ec4\uff08\u62a5\u540d\u8bf7\u6233\u6211<\/a>\uff09\u6216\u8005\u8054\u7cfb\uff1a\u7075\u5bf8\uff08418703364\uff09\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"

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