{"id":134949,"date":"2018-04-18T14:00:24","date_gmt":"2018-04-18T06:00:24","guid":{"rendered":"\/\/m.iemloyee.com\/?p=134949"},"modified":"2018-04-18T14:29:28","modified_gmt":"2018-04-18T06:29:28","slug":"prl-%e6%9c%ba%e5%99%a8%e5%ad%a6%e4%b9%a0%e7%a0%94%e7%a9%b6%e5%85%83%e7%b4%a0%e7%a1%bc%e7%9a%84%e6%95%b4%e4%bd%93%e5%92%8c%e5%b1%80%e9%83%a8%e8%83%bd%e9%87%8f","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=134949","title":{"rendered":"PRL: \u673a\u5668\u5b66\u4e60\u7814\u7a76\u5143\u7d20\u787c\u7684\u6574\u4f53\u548c\u5c40\u90e8\u80fd\u91cf"},"content":{"rendered":"

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

\u00a0<\/strong>\u8fd1\u5e74\u6765\uff0cDFT\u4e0d\u4ec5\u5728\u7406\u89e3\u03b2-B\u65b9\u9762\u53d1\u6325\u4e86\u5173\u952e\u4f5c\u7528\uff0c\u800c\u4e14\u5728\u5176\u4ed6\u540c\u7d20\u5f02\u5f62\u4f53\u7684\u53d1\u73b0\u548c\u7ed3\u6784\u63a2\u7d22\u4e2d\u4e5f\u5177\u6709\u91cd\u8981\u7684\u610f\u4e49\u3002\u5c3d\u7ba1\u5982\u6b64\uff0c\u57fa\u4e8eDFT\u7684\u7ed3\u6784\u641c\u7d22\u7b97\u6cd5\u7531\u4e8e\u5176\u9ad8\u8ba1\u7b97\u6210\u672c\u800c\u53d7\u5230\u4e25\u683c\u7684\u9650\u5236\u3002\u867d\u7136\u73b0\u5728\u8bb8\u591a\u56fa\u6001\u4f53\u7cfb\u90fd\u6709\u826f\u597d\u7684\u7ecf\u9a8c\u539f\u5b50\u95f4\u52bf\u80fd\uff0c\u4f46\u76ee\u524d\u8fd8\u6ca1\u6709\u9002\u7528\u4e8e\u591a\u76f8\u5143\u7d20\u787c\u52bf\u80fd\u9762\uff08PES\uff09\u7684\u53ef\u9760\u6027\u7ecf\u9a8c\u63cf\u8ff0\u3002<\/p>\n

\u3010\u6210\u679c\u7b80\u4ecb\u3011<\/strong><\/p>\n

\u00a0<\/strong>\u82f1\u56fd\u5251\u6865\u5927\u5b66<\/strong>Volker L. Deringer<\/strong>\u7b49\u4e0e\u65e5\u672c\u4e1c\u5317\u5927\u5b66<\/strong>\u5408\u4f5c\uff0c\u5c06\u673a\u5668\u5b66\u4e60\u548c\u968f\u673a\u7ed3\u6784\u641c\u7d22\uff08RSS\uff09\u7684\u7b97\u6cd5\u7ed3\u5408\u8d77\u6765\uff0c\u7cfb\u7edf\u5730\u6784\u5efa\u4e86\u787c\u7684\u539f\u5b50\u95f4\u52bf\u3002\u4ed6\u4eec\u6f14\u793a\u4e86\u5982\u4f55\u5728\u6ca1\u6709\u4e86\u89e3\u4efb\u4f55\u5c40\u90e8\u6700\u5c0f\u503c\u77e5\u8bc6\u7684\u60c5\u51b5\u4e0b\u901a\u8fc7\u5bf9\u6784\u578b\u7a7a\u95f4\u7684\u8fed\u4ee3\u63a2\u7d22\uff0c\u7cfb\u7edf\u5730\u6784\u9020\u57fa\u4e8eML\u7684\u539f\u5b50\u95f4\u52bf\u3002\u4ed6\u4eec\u4ece\u4e00\u7ec4\u968f\u673a\u5468\u671f\u6027\u7ed3\u6784\u5f00\u59cb\u641c\u7d22\uff0c\u901a\u8fc7\u201c\u5b9e\u65f6\u201d\u641c\u7d22\u6765\u8fdb\u4e00\u6b65\u63a2\u7d22\uff0c\u5176\u7ed3\u6784\u641c\u7d22\u4e0d\u662f\u7531DFT\u9a71\u52a8\u7684\uff0c\u800c\u662f\u7531ML\u6a21\u578b\u672c\u8eab\u9a71\u52a8\uff0c\u8fd9\u4e3aML\u8bad\u7ec3\u4ea7\u6210\u4e0b\u4e00\u6b21\u8fed\u4ee3\u63d0\u4f9b\u8f93\u5165\u6570\u636e\u3002\u8be5\u7814\u7a76\u7ed3\u679c\u4e3aGAP\u7684\u6709\u6548\u548c\u81ea\u52a8\u751f\u6210\u4ee5\u53ca\u5176\u4ed6\u57fa\u4e8e\u673a\u5668\u5b66\u4e60\u7684\u539f\u5b50\u95f4\u52bf\u7684\u7814\u7a76\u5f00\u542f\u4e86\u5927\u95e8\uff0c\u540c\u65f6\u8868\u660e\u4e86\u5b83\u4eec\u53ef\u7528\u4f5c\u6750\u6599\u53d1\u73b0\u7684\u5de5\u5177\u3002\u8be5\u7814\u7a76\u53d1\u8868\u4e8ePhysical Review Letters<\/strong>\uff0c\u9898\u4e3a\u201cData-Driven Learning of Total and Local Energies in Elemental Boron<\/strong>\u201d<\/strong>\u3002<\/p>\n

\u00a0<\/strong>\u3010\u56fe\u6587\u5bfc\u8bfb\u3011<\/strong><\/p>\n

\u56fe<\/strong>1. <\/strong>\u787c\u52bf\u80fd\u9762\u673a\u5668\u5b66\u4e60\u6a21\u578b\u7684\u8fed\u4ee3\u6784\u5efa<\/strong><\/p>\n

\"\"<\/p>\n

\uff08a\uff09DFT\u53c2\u8003\u8ba1\u7b97\u8bad\u7ec3\u6570\u636e\u5e93\u7684\u80fd\u91cf-\u4f53\u79ef\u5173\u7cfb\u3002<\/p>\n

\uff08b\uff09\u9010\u6b65\u751f\u6210\u7684\u6570\u636e\u5e93\u4e2dDFT\u80fd\u91cf\u7684\u6f14\u53d8\u3002<\/p>\n

\uff08c\uff09\u542b\u6709\u5c0f\u6676\u80de\u7684\u7578\u53d8\u6676\u4f53\u7ed3\u6784\u6d4b\u8bd5\u7ec4\u7684RMSE\u80fd\u91cf\u8bef\u5dee\u3002<\/p>\n

\u56fe<\/strong>2. <\/strong>\u787c\u540c\u7d20\u5f02\u5f62\u4f53\u7684\u80fd\u91cf<\/strong>–<\/strong>\u4f53\u79ef\u5173\u7cfb<\/strong><\/p>\n

\"\"<\/p>\n

\u6570\u636e\u70b9\u8868\u793aDFT\u8ba1\u7b97\u7684\u7ed3\u679c\uff0c\u800c\u7ebf\u5c06\u76f8\u540c\u7ed3\u6784\u7684GAP\u80fd\u91cf\u8fde\u63a5\u8d77\u6765\u3002\u5b8c\u6574\u7684\u53c2\u8003\u6570\u636e\u5e93\u5df2\u7ecf\u5b89\u88c5\u4e86\u4e24\u79cd\u53ef\u80fd\u7684\u7248\u672c\uff1a\u4e00\u79cd\uff08\u865a\u7ebf\uff09\u4f7f\u7528\u8fed\u4ee3\u65b9\u6848\u4e2d\u7684\u5e73\u6ed1\u8bbe\u7f6e\uff0c\u53e6\u4e00\u79cd\uff08\u7c97\u7ebf\uff09\u4f7f\u7528\u6700\u7ec8\u66f4\u7d27\u7f29\u7684\u8bbe\u7f6e\u3002<\/p>\n

\u56fe<\/strong>3.<\/strong> \u968f\u673a\u6df7\u5408\u5360\u636e\u6a21\u578b\u5bf9\u03b2<\/strong>-B<\/strong>\u7684\u7a33\u5b9a\u6027\u4e0e\u52bf\u80fd\u53ef\u8f6c\u79fb\u6027\u7684\u6d4b\u8bd5<\/strong><\/p>\n

\"\"<\/p>\n

\u7ed3\u6784\u56fe\u663e\u793a\u4e86\u6839\u636e\u53c2\u8003\u6587\u732e\u8bbe\u7f6e\u7684\u516d\u89d2\u5f62\u5355\u5143\u3002\u5b8c\u5168\u5360\u636e\u7684Wyckoff\u4f4d\u7531\u5c0f\u7684\u6d45\u7070\u8272\u539f\u5b50\u8868\u793a\uff0c\u800c\u90e8\u5206\u5360\u636e\u7684\u4f4d\u70b9\u7531\u8f83\u5927\u7684\u9ed1\u8272\u539f\u5b50\u663e\u793a\u3002 \u5728\u540e\u8005\u7684\u4f4d\u70b9\u4e0a\uff0c\u6211\u4eec\u968f\u673a\u5206\u5e03\u4e8624\u4e2aB\u539f\u5b50\uff0c\u5b83\u4eec\u4e0e\u5b8c\u5168\u5360\u636e\u4f4d\u70b9\u4e0a\u7684297\u4e2a\u539f\u5b50\u4e00\u8d77\u6784\u6210\u03b2-B321\u6a21\u578b\u3002\u53f3\u4fa7\u663e\u793a\u4e86\u4ee5\u8fd9\u79cd\u65b9\u5f0f\u521b\u5efa\u7684\u5341\u4e2a\u968f\u673a\u79bb\u6563\u7ed3\u6784\u6a21\u578b\u7684\u80fd\u91cf\uff0c\u5206\u522b\u4f7f\u7528DFT\u548cGAP\u6700\u7ec8\u7248\u8ba1\u7b97\u3002<\/p>\n

\u56fe<\/strong>4. <\/strong>\u4f7f\u7528<\/strong>GAP<\/strong>\u8fdb\u884c\u5c40\u90e8\u80fd\u91cf\u5206\u6790<\/strong><\/p>\n

\"\"<\/p>\n

\u6bd4\u8f83\u6ca1\u6709\u90e8\u5206\u5360\u636e\u7684\u7b80\u5355\u03b2-B105\u6a21\u578b\uff08a\uff09\u4e0e\u66f4\u65e0\u5e8f\u6709\u5229\u7684\u03b2-B106\u6a21\u578b\uff08b\uff09\u3002\u663e\u793a\u4e86\u03b2-B\u6676\u80de\u4e2d\u5fc3\u7684\u7279\u5f81\u7247\u6bb5\uff0c\u6839\u636e\u66f4\u6709\u5229\u7684\uff08\u84dd\u8272\uff09\u5230\u4e0d\u592a\u6709\u5229\u7684\uff08\u7ea2\u8272\uff09\u73af\u5883\u8fdb\u884c\u539f\u5b50\u7684\u989c\u8272\u7f16\u7801\u3002\u7ed3\u6676\u5b66\u4f4d\u70b9\u6309\u7167\u539f\u59cb\u6587\u732e\u8fdb\u884c\u6807\u8bb0; \u4e4b\u540e\u8fdb\u884c\u5206\u6790\u4ee5\u4f18\u5316\u7ed3\u6784\u3002\u6ce8\u610f\uff0c\u867d\u7136\u5c40\u57df\u521b\u5efa\u4e86\u7a7a\u4f4d\uff0c\u4f46\u7531\u4e8e\u989d\u5916\u5360\u7528B16\u4f4d\u70b9\uff08\u56fe\u4e2d\u672a\u663e\u793a\uff09\uff0c\u6574\u4f53\u4e0a\uff08b\uff09\u4e2d\u7684\u7ed3\u6784\u6a21\u578b\u6bcf\u4e2a\u6676\u80de\u8fd8\u591a\u5305\u542b\u4e00\u4e2a\u539f\u5b50\u3002<\/p>\n

\u00a0<\/strong>\u3010\u5c0f\u7ed3\u3011<\/strong><\/p>\n

\u00a0<\/strong>\u8be5\u7814\u7a76\u901a\u8fc7\u7edf\u4e00\u673a\u5668\u5b66\u4e60\u7684\u52bf\u80fd\u62df\u5408\u548c\u968f\u673a\u7ed3\u6784\u641c\u7d22\uff0c\u63d0\u51fa\u4e86\u5143\u7d20\u787c\u7684\u539f\u5b50\u95f4\u52bf\uff0c\u63cf\u8ff0\u4e86\u5176\u591a\u79cd\u591a\u6676\u578b\u7269\u7684\u80fd\u91cf\u3002\u4ed6\u4eec\u8bc1\u660e\u4e86\u5728\u540c\u4e00\u65f6\u95f4\u63a2\u7d22\u548c\u62df\u5408\u4e00\u4e2a\u5177\u6709\u6311\u6218\u6027\u7684\u52bf\u80fd\u9762\u662f\u53ef\u80fd\u7684\u3002\u4ed6\u4eec\u63d0\u51fa\u7684\u7b56\u7565\u53ea\u9700\u8981DFT\u5355\u70b9\u8ba1\u7b97\uff0c\u56e0\u6b64\u5b83\u53ef\u4ee5\u901a\u8fc7\u5408\u7406\u7684\u8ba1\u7b97\u6765\u63a2\u7d22\u6784\u578b\u7a7a\u95f4\u3002\u4ed6\u4eec\u7684\u4e0b\u4e00\u4e2a\u65b9\u6cd5\u5c06\u8bd5\u56fe\u5c06\u9009\u5b9a\u7684\u5927\u91cf\u641c\u7d22\u7ed3\u679c\uff08\u4f8b\u5982\u4e0a\u8ff05000\u6b21\uff09\u76f4\u63a5\u96c6\u6210\u5230\u6784\u5efa\u52bf\u80fd\u9762\u7684\u8fed\u4ee3\u4e2d\u3002\u8fd9\u6837\uff0c\u4ed6\u4eec\u8bbe\u60f3\u6700\u7ec8\u6709\u53ef\u80fd\u4ee5\u5168\u81ea\u52a8\u7684\u65b9\u5f0f\u201c\u5b66\u4e60\u201d\u91cd\u8981\u7684\u6676\u4f53\u7ed3\u6784\u3002\u4ece\u957f\u8fdc\u6765\u770b\uff0c\u8fd9\u5c06\u4f7f\u5e38\u89c4\u7684\u539f\u5b50\u95f4\u52bf\u80fd\u7684\u63a2\u7d22\u5177\u6709\u524d\u6240\u672a\u6709\u7684\u6548\u679c\u548c\u7075\u6d3b\u6027\uff0c\u4ee5\u8fbe\u5230\u53d1\u73b0\u65b0\u6750\u6599\u7684\u76ee\u7684\u3002<\/p>\n

\u6587\u732e\u94fe\u63a5\uff1a <\/strong>Data-Driven Learning of Total and Local Energies in Elemental Boron <\/a>(Physical Review Letters 2018, DOI: 10.1103\/PhysRevLett.120.156001)<\/p>\n

\u672c\u6587\u7531\u6750\u6599\u4eba\u8ba1\u7b97\u6750\u6599\u7ec4Annay\u4f9b\u7a3f\uff0c\u6750\u6599\u725b\u6574\u7406\u7f16\u8f91\u3002<\/p>\n

\u6750\u6599\u725b\u7f51\u4e13\u6ce8\u4e8e\u8ddf\u8e2a\u6750\u6599\u9886\u57df\u79d1\u6280\u53ca\u884c\u4e1a\u8fdb\u5c55\uff0c\u8fd9\u91cc\u6c47\u96c6\u4e86\u5404\u5927\u9ad8\u6821\u7855\u535a\u751f\u3001\u4e00\u7ebf\u79d1\u7814\u4eba\u5458\u4ee5\u53ca\u884c\u4e1a\u4ece\u4e1a\u8005\uff0c\u5982\u679c\u60a8\u5bf9\u4e8e\u8ddf\u8e2a\u6750\u6599\u9886\u57df\u79d1\u6280\u8fdb\u5c55\uff0c\u89e3\u8bfb\u9ad8\u6c34\u5e73\u6587\u7ae0\u6216\u662f\u8bc4\u8ff0\u884c\u4e1a\u6709\u5174\u8da3\uff0c\u70b9\u6211\u52a0\u5165\u7f16\u8f91\u90e8\u5927\u5bb6\u5ead<\/a>\u3002<\/p>\n

\u6b22\u8fce\u5927\u5bb6\u5230\u6750\u6599\u4eba\u5ba3\u4f20\u79d1\u6280\u6210\u679c\u5e76\u5bf9\u6587\u732e\u8fdb\u884c\u6df1\u5165\u89e3\u8bfb\uff0c\u6295\u7a3f\u90ae\u7bb1tougao@cailiaoren.com<\/a>\u3002<\/p>\n

\u6295\u7a3f\u4ee5\u53ca\u5185\u5bb9\u5408\u4f5c\u53ef\u52a0\u7f16\u8f91\u5fae\u4fe1\uff1a<\/strong>RDD-2011-CHERISH<\/strong>\uff0c\u4efb\u4e39\u4e39\uff0c\u6211\u4eec\u4f1a\u9080\u8bf7\u5404\u4f4d\u8001\u5e08\u52a0\u5165\u4e13\u5bb6\u7fa4\u3002<\/strong><\/p>\n

\u6750\u6599\u6d4b\u8bd5\u3001\u6570\u636e\u5206\u6790\uff0c\u4e0a<\/strong>\u6d4b\u8bd5\u8c37<\/strong><\/a>\uff01<\/strong><\/p>\n","protected":false},"excerpt":{"rendered":"

\u3010\u5f15\u8a00\u3011 \u00a0\u8fd1\u5e74\u6765\uff0cDFT\u4e0d\u4ec5\u5728\u7406\u89e3\u03b2-B\u65b9\u9762\u53d1\u6325\u4e86\u5173\u952e\u4f5c\u7528\uff0c\u800c\u4e14\u5728\u5176\u4ed6\u540c\u7d20\u5f02\u5f62\u4f53\u7684\u53d1\u73b0\u548c\u7ed3\u6784\u63a2\u7d22\u4e2d\u4e5f\u5177\u6709\u91cd\u8981\u7684\u610f\u4e49\u3002\u5c3d\u7ba1\u5982\u6b64\uff0c\u57fa\u4e8eDFT\u7684\u7ed3\u6784\u641c\u7d22\u7b97\u6cd5\u7531\u4e8e\u5176\u9ad8…<\/p>\n","protected":false},"author":5415,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[215],"tags":[2733],"class_list":["post-134949","post","type-post","status-publish","format-standard","hentry","category-jiedu","tag-2733"],"_links":{"self":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/134949"}],"collection":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/users\/5415"}],"replies":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=134949"}],"version-history":[{"count":8,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/134949\/revisions"}],"predecessor-version":[{"id":135368,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/134949\/revisions\/135368"}],"wp:attachment":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=134949"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=134949"},{"taxonomy":"post_tag","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=134949"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}