{"id":31091,"date":"2021-12-17T22:56:39","date_gmt":"2021-12-17T14:56:39","guid":{"rendered":"https:\/\/swarma.org\/?p=31091"},"modified":"2021-12-17T22:56:39","modified_gmt":"2021-12-17T14:56:39","slug":"ai-%e6%8f%90%e4%be%9b%e5%bc%ba%e5%a4%a7%e5%8c%96%e5%ad%a6%e5%b7%a5%e5%85%b7%ef%bc%8c%e5%bc%80%e6%8b%93%e7%90%86%e8%a7%a3%e7%94%b5%e5%ad%90%e7%9b%b8%e4%ba%92%e4%bd%9c%e7%94%a8%e4%b9%8b%e8%b7%af","status":"publish","type":"post","link":"https:\/\/swarma.org\/?p=31091","title":{"rendered":"AI \u63d0\u4f9b\u5f3a\u5927\u5316\u5b66\u5de5\u5177\uff0c\u5f00\u62d3\u7406\u89e3\u7535\u5b50\u76f8\u4e92\u4f5c\u7528\u4e4b\u8def"},"content":{"rendered":"
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Pushing the frontiers of density functionals by solving the fractional electron problem<\/span><\/p>\n

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https:\/\/www.science.org\/doi\/10.1126\/science.abj6511<\/span><\/p>\n<\/section>\n<\/section>\n<\/blockquote>\n

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\u4e00\u79cd\u540d\u4e3a\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba<\/strong><\/span>\uff08Density Functional Theory\uff0cDFT\uff09<\/span>\u7684\u6280\u672f\u63d0\u4f9b\u4e86\u5f3a\u5927\u7684\u5de5\u5177\u30021964\u5e74\uff0cWalter Kohn \u548c Pierre Hohenberg \u8bc1\u660e\uff0c\u53ea\u8981\u77e5\u9053\u7535\u5b50\u5728\u6574\u4e2a\u5206\u5b50\u4e2d\u7684\u603b\u4f53\u5206\u5e03\uff0c\u5373\u5e73\u5747\u7535\u8377\u5bc6\u5ea6\uff0c\u5c31\u8db3\u4ee5\u7cbe\u786e\u8ba1\u7b97\u6240\u6709\u76f8\u4e92\u4f5c\u7528\u3002\u66f4\u51c6\u786e\u5730\u8bf4\uff0c\u53ea\u8981\u77e5\u9053\u7cfb\u7edf\u7684\u57fa\u6001\u7535\u5b50\u5bc6\u5ea6 \u03c1\uff0c\u5c31\u53ef\u4ee5\u786e\u5b9a\u4e00\u4e2a\u6cdb\u51fd E[\u03c1]\uff0c\u7ed9\u51fa\u5bf9\u5e94\u7684\u57fa\u6001\u80fd\u91cf\u3002\u8fd9\u91cc\u7684\u6cdb\u51fd\u5b9e\u9645\u4e0a\u5c31\u662f\u201c\u51fd\u6570\u7684\u51fd\u6570\u201d\uff0c\u7531\u4e8e\u80fd\u91cf\u662f\u7535\u5b50\u5bc6\u5ea6\u7684\u51fd\u6570\uff0c\u800c\u7535\u5b50\u5bc6\u5ea6\u53c8\u662f\u7a7a\u95f4\u5750\u6807\u7684\u51fd\u6570\uff0c\u6240\u4ee5\u79f0\u4e3a\u6cdb\u51fd\u3002Kohn \u56e0\u4e3a\u8fd9\u9879\u5de5\u4f5c\u83b7\u5f97\u4e861998\u5e74\u8bfa\u8d1d\u5c14\u5316\u5b66\u5956\u3002<\/span><\/p>\n


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DFT \u5c06\u5305\u542b\u7535\u5b50-\u7535\u5b50\u76f8\u4e92\u4f5c\u7528\u7684\u591a\u4f53\u95ee\u9898\u7b80\u5316\u4e3a\u4e00\u4e2a\u6ca1\u6709\u76f8\u4e92\u4f5c\u7528\u7684\u7535\u5b50\u5728\u6709\u6548\u52bf\u573a\u4e2d\u8fd0\u52a8\u7684\u5355\u4f53\u95ee\u9898\uff0c\u7535\u5b50\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u53ea\u662f\u4f5c\u4e3a\u4e00\u4e2a\u8bef\u5dee\u9879\u51fa\u73b0\u5728\u8fd9\u4e2a\u6709\u6548\u52bf\u573a\u4e2d\uff0c\u6bd4\u4ece\u57fa\u672c\u91cf\u5b50\u7406\u8bba\u5f00\u59cb\u7684\u8ba1\u7b97\u9ad8\u6548\u5f97\u591a\u3002<\/span><\/p>\n


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\uff082\uff09\u81ea\u65cb\u5bf9\u79f0\u6027\u7834\u7f3a<\/strong>\u3002\u73b0\u6709\u6cdb\u51fd\u5728\u63cf\u8ff0\u5316\u5b66\u952e\u65ad\u88c2\u65f6\uff0c\u503e\u5411\u4e8e\u81ea\u65cb\u5bf9\u79f0\u6027\u7834\u7f3a\u7684\u7535\u5b50\u6784\u578b\u3002\u7531\u4e8e\u5bf9\u79f0\u6027\u5728\u7269\u7406\u548c\u5316\u5b66\u8fc7\u7a0b\u4e2d\u53d1\u6325\u7740\u81f3\u5173\u91cd\u8981\u7684\u4f5c\u7528\uff0c\u8fd9\u79cd\u5e76\u975e\u5b9e\u9645\u5b58\u5728\u7684\u5bf9\u79f0\u6027\u7834\u7f3a\u8868\u660e\uff0c\u4f20\u7edf\u7684\u6cdb\u51fd\u5b58\u5728\u5173\u952e\u7f3a\u9677\u3002<\/span><\/p>\n


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\u8bda\u7136\uff0c\u8ba1\u7b97\u5316\u5b66\u5bb6\u4eec\u5f88\u65e9\u5c31\u610f\u8bc6\u5230\u4e86\u5206\u6570\u7535\u5b50\u95ee\u9898\u5bf9\u4e8e\u6a21\u62df\u53cd\u5e94\u8fc7\u7a0b\u4ee5\u53ca\u7279\u6b8a\u5316\u5b66\u4f53\u7cfb\u7684\u5fc5\u8981\u6027\uff0c\u4e5f\u5c1d\u8bd5\u4e86\u5404\u79cd\u65b9\u5f0f\u201c\u8fde\u63a5\u201d\u76f8\u90bb\u7684\u6574\u6570\u72b6\u6001\uff0c\u4f46\u80fd\u591f\u63a5\u8fd1\u5b9e\u9645\u7684\u5374\u5c11\u4e4b\u53c8\u5c11\u3002\u6df1\u5ea6\u5b66\u4e60\u6846\u67b6\u975e\u5e38\u9002\u5408\u89e3\u51b3\u8fd9\u7c7b\u95ee\u9898\uff0c\u53ea\u8981\u5c06\u7ea6\u675f\u8868\u793a\u4e3a\u6570\u636e\uff0c\u7528\u5927\u91cf\u7cbe\u786e\u7684\u6570\u636e\u8bad\u7ec3\u795e\u7ecf\u7f51\u7edc\uff0c\u5c31\u53ef\u4ee5\u7528\u8bad\u7ec3\u597d\u7684\u795e\u7ecf\u7f51\u7edc\u8ba1\u7b97\u7cfb\u7edf\u7684\u5404\u79cd\u6027\u8d28\u3002<\/span><\/p>\n


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\u56fe2. \u5229\u7528\u795e\u7ecf\u7f51\u7edc\u5b66\u4e60\u6cdb\u51fd\uff0c\u5efa\u7acb\u7535\u5b50\u5bc6\u5ea6\u548c\u57fa\u6001\u80fd\u91cf\u4e4b\u95f4\u7684\u6620\u5c04\u3002| \u6765\u6e90\uff1aDeepMind<\/span><\/section>\n

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DeepMind \u56e2\u961f\u5f00\u53d1\u4e86\u8fd9\u6837\u4e00\u4e2a\u6df1\u5ea6\u5b66\u4e60\u6846\u67b6\u2014\u2014DeepMind 21\uff08DM21\uff09\uff0c\u7ed3\u5408\u5206\u5b50\u6570\u636e\u548c\u4e24\u7c7b\u5206\u6570\u7535\u5b50\u7ea6\u675f\u6765\u8bad\u7ec3\u795e\u7ecf\u7f51\u7edc<\/strong>\uff0c\u903c\u8fd1\u7cbe\u786e\u7684\u6cdb\u51fd\u3002<\/span><\/p>\n


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\u7814\u7a76\u4eba\u5458\u5229\u7528\u4e86\u6765\u81ea2235\u4e2a\u5316\u5b66\u53cd\u5e94\u7684\u6570\u636e\u96c6\uff0c\u5176\u4e2d1074\u4e2a\u53cd\u5e94\u662f\u4ee5\u5f80\u672a\u8003\u8651\u5206\u6570\u7535\u8377\u548c\u5206\u6570\u81ea\u65cb\u7ea6\u675f\u65f6\u96be\u4ee5\u51c6\u786e\u6a21\u62df\u7684\u96be\u4f8b\u3002\u65b0\u7684\u6cdb\u51fd\u5f25\u8865\u4e86\u4f20\u7edf\u6cdb\u51fd\u7684\u91cd\u8981\u7f3a\u9677\uff0c\u5728\u5e7f\u6cdb\u7684\u5927\u89c4\u6a21\u57fa\u51c6\u6d4b\u8bd5\u4e2d\u663e\u793a\u51fa\u9ad8\u5ea6\u7684\u51c6\u786e\u6027\u3002\u7528\u4e8e\u8bad\u7ec3\u7684\u7279\u5f81\u5305\u62ec\u4f46\u4e0d\u9650\u4e8e\u7a7a\u95f4\u5404\u5904\u7684\u7535\u5b50\u5bc6\u5ea6\u3001\u5bc6\u5ea6\u68af\u5ea6\u4ee5\u53ca\u52a8\u80fd\u5bc6\u5ea6\u7b49\u7cbe\u786e\u6570\u636e\u3002<\/span><\/p>\n


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\u56fe3. \u6df1\u5ea6\u5b66\u4e60\u6846\u67b6 DM 21 \u901a\u8fc7\u8bad\u7ec3\u795e\u7ecf\u7f51\u7edc\u6765\u5b66\u4e60\u7cbe\u786e\u7684\u6cdb\u51fd\uff0c\u7531\u4e8e\u7ed3\u5408\u5206\u5b50\u6570\u636e\u548c\u7ea6\u675f\uff0c\u514b\u670d\u4e86\u4f20\u7edf\u6cdb\u51fd\u7684\u5c40\u9650\u6027\u3002<\/span><\/section>\n


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DM21 \u80fd\u591f\u66f4\u597d\u5730\u6a21\u62df\u590d\u6742\u7cfb\u7edf<\/span><\/strong>\uff0c\u8868\u660e\u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5\u53ef\u4ee5\u6355\u6349\u5230\u6cdb\u51fd\u7684\u4e00\u4e9b\u786e\u5207\u6027\u8d28\u3002\u7814\u7a76\u4eba\u5458\u5c06\u5b83\u5e94\u7528\u4e8e\u4e09\u7c7b\u4e0d\u540c\u7cfb\u7edf\u3002\u5bf9\u4e8e\u5e26\u7535\u8377\u7684DNA\u78b1\u57fa\u5bf9\uff0c\u4f20\u7edf\u6cdb\u51fd\u9884\u6d4b\u7535\u8377\u5206\u6563\u5728\u4e24\u4e2a\u5206\u5b50\u4e0a\uff0c\u4f46 DM21 \u6b63\u786e\u5730\u9884\u6d4b\u7535\u8377\u4e3b\u8981\u5b9a\u57df\u5728\u4e00\u4e2a\u5206\u5b50\u4e0a<\/span>\uff08\u56fe4\uff09<\/span>\u3002<\/span><\/p>\n


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\u56fe4. DFT\u9884\u6d4b\u7535\u5b50\u5bc6\u5ea6\u5728\u5e26\u7535\u8377\u7684DNA\u78b1\u57fa\u5bf9\u4e4b\u95f4\u7684\u5206\u5e03\uff0c\u5de6\u8fb9\u662f\u80f8\u817a\u5627\u5576T\uff0c\u53f3\u8fb9\u662f\u817a\u560c\u5464A\u3002\uff08\u5de6\uff09\u4f20\u7edf\u7684\u6cdb\u51fd\uff08B3LYP\uff09\u9884\u6d4b\u7535\u8377\u5206\u6563\u5728\u4e24\u4e2a\u76f8\u90bb\u7684\u5206\u5b50\u4e0a\u3002\uff08\u53f3\uff09\u795e\u7ecf\u7f51\u7edc\u5b66\u4e60\u7684\u6cdb\u51fd DM21 \u6b63\u786e\u5730\u5c06\u7535\u8377\u5b9a\u57df\u5728\u53f3\u8fb9\u7684\u5206\u5b50\u4e0a\u3002| \u6765\u6e90\uff1aDeepMind<\/span><\/section>\n


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\u5bf9\u4e8e\u753124\u4e2a\u6c22\u539f\u5b50\u9ad8\u5ea6\u538b\u7f29\u800c\u6210\u7684\u6c22\u539f\u5b50\u94fe\uff0c\u4f20\u7edf\u7684\u65e0\u7ea6\u675f\u6cdb\u51fd\u9884\u6d4b\u51fa\u73b0\u81ea\u65cb\u5bf9\u79f0\u6027\u7834\u7f3a\uff0c\u5bfc\u81f4\u6c22\u539f\u5b50\u94fe\u4e2d\u51fa\u73b0\u660e\u663e\u7684\u78c1\u5316\uff0cDM21 \u7684\u9884\u6d4b\u5219\u4e0d\u4f1a\u51fa\u73b0\u8fd9\u79cd\u81ea\u65cb\u6781\u5316<\/span>\uff08\u56fe5\uff09<\/span>\u3002\u6b64\u5916\uff0c\u7531\u4e8e\u5ffd\u7565\u5206\u6570\u81ea\u65cb\u7ea6\u675f\uff0c\u4f20\u7edf\u6cdb\u51fd\u4f1a\u9ad8\u4f30\u53cc\u73af\u4e01\u70f7\u5f00\u73af\u53cd\u5e94\u4e2d\u7684\u52bf\u5792\uff0cDM21 \u7684\u9884\u6d4b\u66f4\u63a5\u8fd1\u771f\u5b9e\u60c5\u51b5\u3002<\/span><\/p>\n


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\u56fe5. 24\u4e2a\u6c22\u539f\u5b50\u7ec4\u6210\u7684\u6c22\u539f\u5b50\u94fe\u3002\uff08\u4e0a\uff09\u4f20\u7edf\u7684PBE\u6cdb\u51fd\u9884\u6d4b\u51fa\u73b0\u81ea\u65cb\u5bf9\u79f0\u6027\u7834\u7f3a\uff0c\u5bfc\u81f4\u6c22\u539f\u5b50\u94fe\u51fa\u73b0\u81ea\u65cb\u6781\u5316\u3002\uff08\u4e0b\uff09DM21 \u9884\u6d4b\u4e2d\u4e0d\u4f1a\u51fa\u73b0\u8fd9\u79cd\u95ee\u9898\u3002<\/span><\/section>\n


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\u8fd9\u9879\u5de5\u4f5c\u6210\u529f\u5730\u8bc1\u660e\uff0c\u6df1\u5ea6\u5b66\u4e60\u53ef\u4ee5\u4e3a\u6539\u8fdb\u6cdb\u51fd\u63d0\u4f9b\u4e00\u4e2a\u6846\u67b6\uff0c\u5e2e\u52a9\u6211\u4eec\u66f4\u597d\u5730\u7406\u89e3\u7535\u5b50\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u63a2\u7d22\u7269\u8d28\u7684\u5185\u90e8\u7ed3\u6784\u3002\u7531\u4e8e\u8fd9\u79cd\u65b9\u6cd5\u4f9d\u8d56\u4e8e\u6570\u636e\u548c\u7ea6\u675f\u6761\u4ef6\uff0c\u5728\u9886\u57df\u6570\u636e\u6301\u7eed\u79ef\u7d2f\u7684\u5f53\u4e0b\u81ea\u7136\u80fd\u591f\u4e0d\u65ad\u6539\u8fdb\uff0c\u56e0\u800c\u4ee3\u8868\u4e86\u4e00\u6761\u901a\u5411\u5b9e\u9645\u6cdb\u51fd\u7684\u53ef\u884c\u8def\u5f84<\/strong>\u3002<\/span><\/p>\n


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\u66f4\u957f\u8fdc\u770b\u6765\uff0c\u65e0\u8bba\u662f\u5efa\u9020\u7a33\u56fa\u7684\u6865\u6881\uff0c\u8fd8\u662f\u5c06\u706b\u7bad\u53d1\u5c04\u5230\u592a\u7a7a\uff0c\u5728\u73b0\u4ee3\u5de5\u7a0b\u4e2d\uff0c\u8ba1\u7b97\u673a\u6a21\u62df\u53d1\u6325\u7740\u6838\u5fc3\u4f5c\u7528\u3002\u4e3a\u4e86\u63a2\u7d22\u6750\u6599\u3001\u836f\u7269\u548c\u50ac\u5316\u9886\u57df\u4e2d\u6d8c\u73b0\u51fa\u7684\u65b0\u95ee\u9898\uff0c\u5982\u4eca\u7684\u6280\u672f\u66f4\u52a0\u6df1\u5165\u91cf\u5b50\u5c3a\u5ea6\u3002\u8fd9\u9879\u5de5\u4f5c\u8868\u660e\uff0c\u6df1\u5ea6\u5b66\u4e60\u5bf9\u4e8e\u5728\u91cf\u5b50\u5c3a\u5ea6\u51c6\u786e\u6a21\u62df\u7269\u8d28\u5177\u6709\u5e7f\u9614\u524d\u666f\u3002<\/span><\/p>\n


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\u53c2\u8003\u94fe\u63a5<\/span><\/strong><\/span><\/p>\n

[1] https:\/\/deepmind.com\/blog\/article\/Simulating-matter-on-the-quantum-scale-with-AI<\/span><\/p>\n

[2] https:\/\/www.nature.com\/articles\/d41586-021-03697-8<\/span><\/p>\n

[3] Pushing the frontiers of density functionals by solving the fractional electron problem.<\/span><\/p>\n

https:\/\/www.science.org\/doi\/10.1126\/science.abj6511<\/span><\/p>\n

[4] https:\/\/www.nobelprize.org\/uploads\/2018\/06\/advanced-chemistryprize1998.pdf<\/span><\/p>\n


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\u8be6\u60c5\u8bf7\u53c2\u89c1\uff1a<\/span><\/p>\n

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