{"id":243026,"date":"2022-10-07T06:40:41","date_gmt":"2022-10-06T22:40:41","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=243026"},"modified":"2022-10-06T20:44:51","modified_gmt":"2022-10-06T12:44:51","slug":"%e9%ba%bb%e7%9c%81%e7%90%86%e5%b7%a5jacs-au-%e6%9c%ba%e5%99%a8%e5%ad%a6%e4%b9%a0%e6%a0%a1%e6%ad%a3dft%e8%ae%a1%e7%ae%97%e6%95%b0%e6%8d%ae","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=243026","title":{"rendered":"\u9ebb\u7701\u7406\u5de5JACS Au: \u673a\u5668\u5b66\u4e60\u6821\u6b63DFT\u8ba1\u7b97\u6570\u636e"},"content":{"rendered":"<p><strong>\u3010\u7814\u7a76\u80cc\u666f\u3011<\/strong><\/p>\n<p>\u6750\u6599\u8ba1\u7b97\u6a21\u62df\u5df2\u7ecf\u6210\u4e3a\u6750\u6599\u7814\u7a76\u7684\u91cd\u8981\u7ec4\u6210\u90e8\u5206\u3002\u7136\u800c\uff0c\u73b0\u6709\u7684\u6750\u6599\u8ba1\u7b97\u6a21\u62df\u65b9\u6cd5\u5f88\u96be\u517c\u987e\u8ba1\u7b97\u901f\u5ea6\u4e0e\u51c6\u786e\u5ea6\uff1a\u8ba1\u7b97\u901f\u5ea6\u8f83\u5feb\u7684\u65b9\u6cd5\u5f97\u5230\u7684\u7ed3\u679c\u5f80\u5f80\u4e0e\u5b9e\u9a8c\u6d4b\u91cf\u6709\u8f83\u5927\u7684\u8bef\u5dee\uff0c\u800c\u8ba1\u7b97\u8bef\u5dee\u8f83\u5c0f\u7684\u65b9\u6cd5\u5f80\u5f80\u901f\u5ea6\u8f83\u6162\uff0c\u4ee5\u81f3\u4e8e\u65e0\u6cd5\u5927\u89c4\u6a21\u5e94\u7528\u3002\u56e0\u6b64\uff0c\u73b0\u6709\u7684\u5927\u578b\u8ba1\u7b97\u6750\u6599\u6570\u636e\u5e93\u4e2d\u7684\u6570\u636e\uff0c\u7ecf\u5e38\u4e0e\u5b9e\u9a8c\u6d4b\u91cf\u6570\u636e\u4e4b\u95f4\u5b58\u5728\u4e0d\u53ef\u5ffd\u89c6\u7684\u8bef\u5dee\u3002\u4e3a\u4e86\u7f13\u89e3\u8fd9\u4e00\u95ee\u9898\uff0c\u8fd1\u5e74\u6765\u8bb8\u591a\u5b66\u8005\u63d0\u51fa\u4e86\u5404\u79cd\u4e0d\u540c\u7684\u5bf9\u4e8e\u8ba1\u7b97\u6570\u636e\u7684\u6821\u6b63\u65b9\u6848\uff0c\u4f46\u662f\u8fd9\u4e9b\u73b0\u6709\u7684\u6821\u6b63\u65b9\u6848\u4e00\u65b9\u9762\u4ecd\u5b58\u5728\u8f83\u5927\u8bef\u5dee\uff0c\u53e6\u4e00\u65b9\u9762\u5f80\u5f80\u53ea\u80fd\u7528\u4e8e\u7279\u5b9a\u6750\u6599\u4f53\u7cfb\uff0c\u5f88\u96be\u4f5c\u7528\u4e8e\u6240\u6709\u6750\u6599\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-243027\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2022\/10\/1-2.png\" alt=\"\" width=\"731\" height=\"521\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2022\/10\/1-2.png 731w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2022\/10\/1-2-300x214.png 300w\" sizes=\"(max-width: 731px) 100vw, 731px\" \/><\/p>\n<p><strong>\u3010\u6210\u679c\u7b80\u4ecb\u3011<\/strong><\/p>\n<p>\u4e3a\u4e86\u514b\u670d\u8fd9\u4e00\u95ee\u9898\uff0c\u7f8e\u56fd\u9ebb\u7701\u7406\u5de5\u5b66\u9662\u6750\u6599\u79d1\u5b66\u4e0e\u5de5\u7a0b\u7cfbJeffrey Grossman\u8bfe\u9898\u7ec4\u63d0\u51fa\u4f7f\u7528\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u6765\u6821\u6b63\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u7684\u8ba1\u7b97\u6570\u636e\u3002\u5728\u8fd9\u9879\u5de5\u4f5c\u4e2d\uff0c\u4f5c\u8005\u4ee5\u6750\u6599\u5f62\u6210\u7113\u4e3a\u4f8b\uff0c\u7814\u7a76\u8fc1\u79fb\u5b66\u4e60\uff08transfer learning\uff09\u548c\u591a\u7cbe\u5ea6\u673a\u5668\u5b66\u4e60\uff08multifidelity learning\uff09\u5bf9\u4e8e\u6821\u6b63\u6750\u6599\u5f62\u6210\u7113\u9884\u6d4b\u7684\u6548\u679c\u3002\u4f5c\u8005\u53d1\u73b0\uff0c\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u6821\u6b63\u540e\u7684\u5f62\u6210\u7113\u9884\u6d4b\u6570\u636e\uff08\u57fa\u4e8ePBE\u6cdb\u51fd\uff09\u4e0e\u5b9e\u9a8c\u6570\u636e\u7684\u8bef\u5dee\u4ec5\u4e3a~0.06 eV\/atom, \u663e\u8457\u4f4e\u4e8e\u4f20\u7edf\u4fee\u6b63\u65b9\u6cd5\u4fee\u6b63\u540e\u7684GGA(PBE)\u6cdb\u51fd\u7684\u8ba1\u7b97\u6570\u636e\uff08~0.1 eV\/atom\uff09\u548cmeta-GGA\u6cdb\u51fd\u7684\u8ba1\u7b97\u6570\u636e\uff080.08 ~ 0.1 eV\/atom\uff09\u3002\u4ee5\u6b64\u4e3a\u57fa\u7840\uff0c\u4f5c\u8005\u4f7f\u7528\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u6821\u6b63\u4e86Materials Project\uff08MP\uff09\u6570\u636e\u5e93\u4e2d\u6240\u6709\u57fa\u4e8ePBE\u6cdb\u51fd\u7684\u5f62\u6210\u7113\u9884\u6d4b\uff0c\u91cd\u65b0\u5ba1\u89c6\u4e86MP\u6570\u636e\u5e93\u4e2d\u8bb0\u5f55\u7684\u6750\u6599\u7684\u7a33\u5b9a\u6027\u9884\u6d4b\uff0c\u5e76\u53d1\u73b0\u4e86\u4e00\u7cfb\u5217\u5728MP \u6570\u636e\u5e93\u4e2d\u7a33\u5b9a\u6027\u53ef\u80fd\u88ab\u4f4e\u4f30\u4e86\u7684\u6750\u6599\u3002\u6b64\u5916\uff0c\u5229\u7528\u673a\u5668\u5b66\u4e60\u7684\u65b9\u6cd5\uff0c\u4f5c\u8005\u4e5f\u63ed\u793a\u4e86DFT\uff08PBE\u6cdb\u51fd\uff09\u9884\u6d4b\u5f62\u6210\u7113\u65f6\u8bef\u5dee\u51fa\u73b0\u7684\u89c4\u5f8b\u3002\u6b64\u5de5\u4f5c\u4ee5\u6807\u9898\u201cCalibrating DFT formation enthalpy calculations by multifidelity machine learning\u201d\u53d1\u8868\u5728<strong><em>JACS Au<\/em><\/strong>\u4e0a\uff0c\u5e76\u5165\u9009<strong>ACS Editors\u2019 Choice<\/strong>. \uff08https:\/\/pubs.acs.org\/doi\/10.1021\/jacsau.2c00235\uff09<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-243028\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2022\/10\/2-2.png\" alt=\"\" width=\"624\" height=\"233\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2022\/10\/2-2.png 624w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2022\/10\/2-2-300x112.png 300w\" sizes=\"(max-width: 624px) 100vw, 624px\" \/><\/p>\n<p><strong>\u3010\u56fe\u6587\u5bfc\u8bfb\u3011<\/strong><\/p>\n<p>\u56fe\u4e00\uff1a\u672c\u6587\u4e2d\u4f7f\u7528\u7684\u673a\u5668\u5b66\u4e60\u7b56\u7565\uff0c\u5373\u8fc1\u79fb\u5b66\u4e60\u548c\u591a\u7cbe\u5ea6\u673a\u5668\u5b66\u4e60\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-243029\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2022\/10\/3-2.png\" alt=\"\" width=\"489\" height=\"159\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2022\/10\/3-2.png 489w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2022\/10\/3-2-300x98.png 300w\" sizes=\"(max-width: 489px) 100vw, 489px\" \/><\/p>\n<p>\u672c\u6587\u7814\u7a76\u4e24\u79cd\u673a\u5668\u5b66\u4e60\u7b56\u7565\uff0c\u8fc1\u79fb\u5b66\u4e60\uff08\u56fe\u4e00<strong>a<\/strong>\uff09\u548c\u591a\u7cbe\u5ea6\u673a\u5668\u5b66\u4e60\uff08\u56fe\u4e00<strong>b<\/strong>\uff09\uff0c\u5bf9\u4e8e\u6821\u6b63DFT (PBE)\u5f62\u6210\u7113\u9884\u6d4b\u7684\u6548\u679c\u3002\u5bf9\u4e8e\u8fc1\u79fb\u5b66\u4e60\uff0c\u4f5c\u8005\u9996\u5148\u7528DFT\u6570\u636e\u96c6\u8bad\u7ec3\u795e\u7ecf\u7f51\u7edc\uff0c\u518d\u628a\u8bad\u7ec3\u597d\u7684\u795e\u7ecf\u7f51\u7edc\u8fc1\u79fb\u4ee5\u521d\u59cb\u5316\u4e00\u4e2a\u65b0\u7684\u795e\u7ecf\u7f51\u7edc\uff0c\u5e76\u7528\u5b9e\u9a8c\u6570\u636e\u96c6\u8bad\u7ec3\u88ab\u8fc1\u79fb\u7684\u795e\u7ecf\u7f51\u7edc\uff0c\u6700\u540e\u7528\u6700\u7ec8\u7684\u795e\u7ecf\u7f51\u7edc\u9884\u6d4b\u6750\u6599\u7684\u201c\u5b9e\u9a8c\u201c\u5f62\u6210\u7113\u3002\u5bf9\u4e8e\u591a\u7cbe\u5ea6\u673a\u5668\u5b66\u4e60\uff0c\u4f5c\u8005\u9996\u5148\u5efa\u7acb\u5b9e\u9a8c\u4e0eDFT\u8ba1\u7b97\u4e4b\u95f4\u7684\u5dee\u503c\u6570\u636e\u96c6\uff0c\u7528\u5dee\u503c\u6765\u8bad\u7ec3\u673a\u5668\u5b66\u4e60\u6a21\u578b\u3002\u5728\u8bad\u7ec3\u4e2d\uff0cDFT\u8ba1\u7b97\u6570\u636e\u4ea6\u53ef\u4f5c\u4e3a\u8f93\u5165\u7279\u5f81\u4e4b\u4e00\u53c2\u4e0e\u8bad\u7ec3\u3002\u8bad\u7ec3\u5b8c\u6210\u540e\uff0c\u673a\u5668\u5b66\u6a21\u578b\u53ef\u4ee5\u9884\u6d4b\u6750\u6599\u5f62\u6210\u7113\u7684\u5b9e\u9a8c\u4e0eDFT\u8ba1\u7b97\u6570\u636e\u4e4b\u95f4\u7684\u5dee\u503c\uff0c\u8fdb\u800c\u5b9e\u73b0\u5bf9DFT\u8ba1\u7b97\u6570\u636e\u7684\u6821\u6b63\u3002\u672c\u6587\u7528\u5230\u4e86\u5927\u7ea61000\u4e2a\u5b9e\u9a8c\u5f62\u6210\u7113\u6570\u636e\uff0c\u66f4\u591a\u6709\u5173\u6570\u636e\u96c6\u7684\u4fe1\u606f\u8bf7\u53c2\u8003\u539f\u6587\u3002<\/p>\n<p>\u56fe\u4e8c\uff1a\u4e0d\u540c\u673a\u5668\u5b66\u4e60\u6a21\u578b\u4e4b\u95f4\u7684\u6bd4\u8f83\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-243030\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2022\/10\/4-2.png\" alt=\"\" width=\"933\" height=\"389\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2022\/10\/4-2.png 933w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2022\/10\/4-2-300x125.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2022\/10\/4-2-768x320.png 768w\" sizes=\"(max-width: 933px) 100vw, 933px\" \/><\/p>\n<p>\u672c\u6587\u4e3b\u8981\u4f7f\u7528\u4e09\u79cd\u6a21\u578b\u6765\u5b9e\u73b0\u8fc1\u79fb\u5b66\u4e60\u4e0e\u591a\u7cbe\u5ea6\u673a\u5668\u5b66\u4e60\uff1a\u968f\u673a\u68ee\u6797(RF)\uff0cROOST\u548cCGCNN\u3002\u968f\u673a\u68ee\u6797\u662f\u57fa\u4e8e\u6750\u6599\u63cf\u8ff0\u7b26\u7684\u7ecf\u5178\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\uff0cROOST\u662f\u57fa\u4e8e\u6750\u6599\u7684\u6210\u5206\u7684\u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5\uff0c\u800cCGCNN\u662f\u57fa\u4e8e\u6750\u6599\u6210\u5206\u4e0e\u7ed3\u6784\u7684\u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5\u3002\u57fa\u4e8e\u8fd9\u4e09\u79cd\u6a21\u578b\uff0c\u4f5c\u8005\u6d4b\u8bd5\u4e86\u4e00\u7cfb\u5217\u7b56\u7565\uff1a\u76f4\u63a5\u5b66\u4e60\u5b9e\u9a8c\u503c\uff08exp.\uff09\uff0c\u5b66\u4e60\u5dee\u503c(diff.)\uff0c\u628aDFT\u6570\u636e\u4f5c\u4e3a\u7279\u5f81\u8f93\u5165\u6a21\u578b\uff08dft.\uff09\uff0c\u4ee5\u53ca\u8fc1\u79fb\u5b66\u4e60\uff08trans.\uff09\u3002\u6839\u636e\u56fe\u4e8c\uff0c\u4f5c\u8005\u53d1\u73b0\uff0c\u5bf9\u4e8e\u73b0\u6709\u7684\u5f62\u6210\u7113\u6570\u636e\u96c6\u800c\u8a00\uff0c\u6700\u4f18\u7684\u6a21\u578b\u4e0e\u7b56\u7565\u662f\u4f7f\u7528\u968f\u673a\u68ee\u6797\u6a21\u578b\u6765\u5b66\u4e60\u5b9e\u9a8c\u4e0eDFT\u4e4b\u95f4\u7684\u5dee\u503c\uff0c\u540c\u65f6\u628aDFT\u6570\u636e\u4f5c\u4e3a\u8f93\u5165\u7279\u5f81\u3002\u4e0eMP\u6570\u636e\u5e93\u63d0\u4f9b\u7684\u5f62\u6210\u7113\u9884\u6d4b\u503c\u76f8\u6bd4\uff08\u57fa\u4e8ePBE\u6cdb\u51fd\u7684\u7ebf\u6027\u4fee\u6b63\uff09\uff0c\u672c\u6587\u4e2d\u7684\u6700\u4f18\u6a21\u578b\u53ef\u964d\u4f4e\u5927\u7ea640%\u8bef\u5dee\u3002\uff080.06 eV\/atom vs. 0.10 eV\/atom\uff09\u3002\u66f4\u591a\u6709\u5173\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u7684\u8ba8\u8bba\u8bf7\u53c2\u89c1\u539f\u6587\u3002<\/p>\n<p>\u56fe\u4e09\uff1a\u91cd\u65b0\u8bc4\u4f30\u6750\u6599\u7a33\u5b9a\u6027\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-243032\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2022\/10\/5.png\" alt=\"\" width=\"624\" height=\"276\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2022\/10\/5.png 624w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2022\/10\/5-300x133.png 300w\" sizes=\"(max-width: 624px) 100vw, 624px\" 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above hull\u3002\u5982\u56fe\u4e09b\u5de6\u4e0a\u89d2\u6240\u793a\uff0c\u4f5c\u8005\u53d1\u73b0\u6709\u7ea6800\u4e2a\u6750\u6599\u5728MP\u63d0\u4f9b\u7684energy above hull\u4e0b\u4e0d\u7a33\u5b9a\uff0c\u800c\u5728\u673a\u5668\u5b66\u4e60\u6821\u6b63\u7684\u5f62\u6210\u7113\u5bfc\u51fa\u7684energy above hull\u4e0b\u7a33\u5b9a\u3002\u5728\u8fd9800\u4e2a\u6750\u6599\u4e2d\uff0c\u6709\u5c06\u8fd1100\u4e2a\u6750\u6599\u5df2\u7ecf\u88ab\u5b9e\u9a8c\u6240\u5408\u6210\u3002\u4e00\u4e2a\u5178\u578b\u7684\u4f8b\u5b50\u662fMn-Sn\u5408\u91d1\u4f53\u7cfb\u3002\u5728MP\u6570\u636e\u5e93\u4e2d\uff0cMn-Sn\u4e4b\u95f4\u6ca1\u6709\u7a33\u5b9a\u7684\u91d1\u5c5e\u95f4\u5316\u5408\u7269\uff0c\u800c\u5b9e\u9a8c\u4e0a\u6709\u4e00\u7cfb\u5217\u7684\u7a33\u5b9a\u91d1\u5c5e\u95f4\u5316\u5408\u7269\uff0c\u4f8b\u5982Mn<sub>3<\/sub>Sn, Mn<sub>3<\/sub>Sn<sub>2<\/sub> \u548c MnSn<sub>2<\/sub>\u3002\u6839\u636e\u672c\u6587\u63d0\u4f9b\u7684\u673a\u5668\u5b66\u4e60\u6a21\u578b\uff0c\u8fd9\u4e9b\u91d1\u5c5e\u95f4\u5316\u5408\u7269\u662f\u7a33\u5b9a\u7684\uff0c\u4ece\u800c\u4f53\u73b0\u4e86\u672c\u6587\u7684\u5e94\u7528\u4ef7\u503c\u4e4b\u4e00\uff0c\u65e2\u66f4\u51c6\u786e\u7684\u5f62\u6210\u7113\u9884\u6d4b\u53ef\u4ee5\u66f4\u597d\u5730\u5224\u65ad\u6750\u6599\u7a33\u5b9a\u6027\u3002<\/p>\n<p>\u56fe\u56db\uff1a\u6750\u6599\u7279\u5f81\u5bf9\u4e8e\u6821\u6b63\u7ed3\u679c\u7684\u5f71\u54cd\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-243033\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2022\/10\/6.png\" alt=\"\" width=\"290\" height=\"254\" \/><\/p>\n<p>\u5728\u6821\u6b63\u5f62\u6210\u7113\u7684\u540c\u65f6\uff0c\u673a\u5668\u5b66\u4e60\u6a21\u578b\u4e5f\u53ef\u4ee5\u7528\u6765\u63ed\u793aDFT(PBE) 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