{"id":35114,"date":"2024-12-18T21:59:51","date_gmt":"2024-12-18T13:59:51","guid":{"rendered":"https:\/\/17aitech.com\/?p=35114"},"modified":"2024-12-18T21:59:51","modified_gmt":"2024-12-18T13:59:51","slug":"%e7%99%be%e4%b8%87%e7%ba%a7%e5%8e%9f%e5%ad%90%e6%a8%a1%e6%8b%9f%ef%bc%8c%e4%bb%8e%e5%a4%b4%e7%ae%97%e7%b2%be%e5%ba%a6%ef%bc%8c%e5%8c%97%e4%ba%ac%e7%a7%91%e5%ad%a6%e6%99%ba%e8%83%bd%e7%a0%94%e7%a9%b6","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=35114","title":{"rendered":"\u767e\u4e07\u7ea7\u539f\u5b50\u6a21\u62df\uff0c\u4ece\u5934\u7b97\u7cbe\u5ea6\uff0c\u5317\u4eac\u79d1\u5b66\u667a\u80fd\u7814\u7a76\u9662\u63d0\u51faAI+\u5927\u5c3a\u5ea6\u7535\u5b50\u7ed3\u6784\u6a21\u62df\u65b0\u65b9\u6cd5"},"content":{"rendered":"<p>\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:<a href=\"https:\/\/www.jiqizhixin.com\/articles\/2024-08-15-7\" target=\"_blank\">\u767e\u4e07\u7ea7\u539f\u5b50\u6a21\u62df\uff0c\u4ece\u5934\u7b97\u7cbe\u5ea6\uff0c\u5317\u4eac\u79d1\u5b66\u667a\u80fd\u7814\u7a76\u9662\u63d0\u51faAI+\u5927\u5c3a\u5ea6\u7535\u5b50\u7ed3\u6784\u6a21\u62df\u65b0\u65b9\u6cd5<\/a><\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-6f4983580aa6636e98da75d515114ea3.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-6f4983580aa6636e98da75d515114ea3.png\"><\/a><\/p>\n<p>\u7f16\u8f91 | KX<\/p>\n<p>\u5728\u8ba1\u7b97\u6750\u6599\u79d1\u5b66\u9886\u57df\uff0c\u51c6\u786e\u9ad8\u6548\u5730\u6a21\u62df\u6750\u6599\u7684\u7535\u5b50\u7ed3\u6784\u4e00\u76f4\u662f\u4e00\u4e2a\u975e\u5e38\u5173\u952e\u800c\u53c8\u6781\u5177\u6311\u6218\u6027\u7684\u95ee\u9898\u3002\u57fa\u4e8e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7684\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u65b9\u6cd5\u7684\u9ad8\u8ba1\u7b97\u9700\u6c42\u4f9d\u7136\u662f\u5927\u5c3a\u5bf8\u957f\u65f6\u95f4\u6750\u6599\u6a21\u62df\u6240\u9762\u4e34\u7684\u96be\u9898\u3002<\/p>\n<p>\u5317\u4eac\u79d1\u5b66\u667a\u80fd\u7814\u7a76\u9662 (AI for Science Institute, Beijing) \u63d0\u51fa\u4e86\u4e00\u79cd\u57fa\u4e8e<mark data-type=\"tech_methods\" data-id=\"01946acc-d031-4c0e-909c-f062643b7273\">\u6df1\u5ea6\u5b66\u4e60<\/mark>\u7684\u9ad8\u6548\u7d27\u675f\u7f1a\u65b9\u6cd5\uff0c\u79f0\u4e3a DeePTB\uff0c\u4ece\u800c\u9ad8\u6548\u5730\u8868\u793a\u5177\u6709\u4ece\u5934\u7b97\u7cbe\u5ea6\u7684\u6750\u6599\u7535\u5b50\u7ed3\u6784\uff0c\u6781\u5927\u5730\u7b80\u5316\u4e86\u8ba1\u7b97\u590d\u6742\u5ea6\uff0c\u5e76\u5b9e\u73b0\u767e\u4e07\u7ea7\u5927\u5c3a\u5bf8\u7ed3\u6784\u7684\u7535\u5b50\u3001\u5149\u7535\u54cd\u5e94\u6027\u8d28\u7684\u8ba1\u7b97\u6a21\u62df\u3002<\/p>\n<p>\u5f53\u4e0e\u5206\u5b50\u52a8\u529b\u5b66\u76f8\u7ed3\u5408\u65f6\uff0cDeePTB \u53ef\u4ee5\u540c\u65f6\u4fc3\u8fdb\u539f\u5b50\u548c\u7535\u5b50\u884c\u4e3a\u7684\u6709\u6548\u548c\u51c6\u786e\u7684\u6709\u9650\u6e29\u5ea6\u6a21\u62df\u3002DeePTB \u7684\u53ef\u7528\u6027\u5f25\u5408\u4e86\u7535\u5b50\u6a21\u62df\u4e2d\u51c6\u786e\u6027\u548c\u53ef\u6269\u5c55\u6027\u4e4b\u95f4\u7684\u5dee\u8ddd\uff0c\u901a\u8fc7\u5b9e\u73b0\u5927\u89c4\u6a21\u7535\u5b50\u7ed3\u6784\u8ba1\u7b97\uff0c\u5c06\u63a8\u52a8\u6750\u6599\u79d1\u5b66\u548c\u76f8\u5173\u9886\u57df\u7684\u53d1\u5c55\u3002<\/p>\n<p>\u76f8\u5173\u7814\u7a76\u4ee5\u300c<em>Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 8 \u6708 8 \u65e5\u53d1\u8868\u5728\u300a<em>Nature Communications<\/em>\u300b\u4e0a\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-65c6f7b043e3799683aa2c5a920aaa5d.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-65c6f7b043e3799683aa2c5a920aaa5d.png\"><\/a><\/p>\n<section>\u8bba\u6587\u94fe\u63a5\uff1a<em>https:\/\/www.nature.com\/articles\/s41467-024-51006-4<\/em><\/section>\n<p>\u867d\u7136\u57fa\u4e8e DFT \u7684\u7b2c\u4e00\u6027\u539f\u7406\u65b9\u6cd5\u63d0\u4f9b\u4e86\u51c6\u786e\u4e14\u901a\u7528\u7684\u6a21\u62df\u6750\u6599\u7535\u5b50\u6027\u8d28\u7684\u65b9\u6cd5\uff0c\u4f46\u662f\u968f\u7740\u7cfb\u7edf\u4e2d\u7684\u539f\u5b50\u6570\u91cf\u589e\u52a0\uff0c\u7b2c\u4e00\u6027\u539f\u7406\u7684\u8ba1\u7b97\u91cf\u6025\u5267\u589e\u52a0\uff0c\u800c\u5728\u771f\u5b9e\u6750\u6599\u6216\u8005\u5668\u4ef6\u4f53\u7cfb\u4e2d\u5f80\u5f80\u5305\u542b\u6210\u767e\u4e07\u5343\u4e07\u91cf\u7ea7\u7684\u539f\u5b50\u6570\uff0c\u96be\u4ee5\u5f88\u76f4\u63a5\u4f7f\u7528\u7b2c\u4e00\u6027\u539f\u7406\u8f6f\u4ef6\u5b8c\u6210\u8ba1\u7b97\u6a21\u62df\u3002<\/p>\n<p>\u4e00\u4e9b\u590d\u6742\u6750\u6599\u573a\u666f\u8fdc\u8fdc\u8d85\u8fc7\u4e86 DFT \u65b9\u6cd5\u7684\u6a21\u62df\u5c3a\u5bf8\uff0c\u4e00\u65b9\u9762\u662f\u56e0\u4e3a DFT \u7684\u81ea\u6d3d\u8fed\u4ee3\u8fc7\u7a0b\u590d\u6742\uff0c\u53e6\u4e00\u65b9\u9762\uff0cDFT \u9700\u8981\u8db3\u591f\u5927\u7684\u57fa\u7ec4\u6765\u4fdd\u8bc1\u7cbe\u5ea6\uff0c\u5bfc\u81f4\u4ea7\u751f\u7684<mark data-type=\"experts\" data-id=\"dcf22105-10c9-4fb3-8985-d04167ba53a3\">\u54c8\u5bc6\u987f<\/mark>\u91cf\u7684\u5c3a\u5bf8\u8f83\u5927\uff0c\u96be\u4ee5\u8fdb\u884c\u540e\u7eed\u7684\u6027\u8d28\u8ba1\u7b97\u3002<\/p>\n<p>\u56e0\u6b64\u4f7f\u7528\u66f4\u5c0f\u548c\u66f4\u7a00\u758f\u7684\u77e9\u9635\u6765\u63cf\u8ff0\u7535\u5b50<mark data-type=\"experts\" data-id=\"dcf22105-10c9-4fb3-8985-d04167ba53a3\">\u54c8\u5bc6\u987f<\/mark>\u91cf\u7684\u7d27\u675f\u7f1a\uff08Tight-Binding, TB\uff09\u65b9\u6cd5\u63d0\u4f9b\u4e86\u4e00\u79cd\u66f4\u4e3a\u5b9e\u7528\u7684\u66ff\u4ee3\u65b9\u6848\u3002\u7136\u800c\uff0c\u4f20\u7edf\u7684 TB \u65b9\u6cd5\u4e5f\u5b58\u5728\u7cbe\u5ea6\u4e0e\u6548\u7387\u7684\u77db\u76fe\u3002\u4f8b\u5982\u57fa\u4e8e Wannier \u51fd\u6570\u7684 TB \u65b9\u6cd5\u867d\u7136\u5177\u6709\u8f83\u9ad8\u7684\u7cbe\u5ea6\uff0c\u4f46\u662f\u5176\u6784\u9020\u8fc7\u7a0b\u9700\u8981 DFT \u81ea\u6d3d\u8fed\u4ee3\u8ba1\u7b97\uff0c\u4ecd\u7136\u9650\u5236\u4e86\u5176\u5728\u5927\u5c3a\u5bf8\u4f53\u7cfb\u4e0b\u7684\u5e94\u7528\u3002<\/p>\n<p>\u56e0\u6b64\u53d1\u5c55\u901a\u7528\u7684 TB <mark data-type=\"experts\" data-id=\"dcf22105-10c9-4fb3-8985-d04167ba53a3\">\u54c8\u5bc6\u987f<\/mark>\u91cf\u6a21\u578b\u65b9\u6cd5\u8f6f\u4ef6\u6846\u67b6 DeePTB \u5b9e\u73b0\u7cbe\u5ea6\u6548\u7387\u4ee5\u53ca\u8fc1\u79fb\u7387\u7684\u7edf\u4e00\uff0c\u662f\u5177\u6709\u91cd\u8981\u610f\u4e49\u7684\u8bfe\u9898\u3002<\/p>\n<div id=\"ez-toc-container\" class=\"ez-toc-v2_0_78 ez-toc-wrap-left-text counter-hierarchy ez-toc-counter ez-toc-light-blue ez-toc-container-direction\">\n<div class=\"ez-toc-title-container\">\n<p class=\"ez-toc-title\" style=\"cursor:inherit\">\u6587\u7ae0\u76ee\u5f55<\/p>\n<span class=\"ez-toc-title-toggle\"><a href=\"#\" class=\"ez-toc-pull-right ez-toc-btn ez-toc-btn-xs ez-toc-btn-default ez-toc-toggle\" aria-label=\"Toggle Table of Content\"><span class=\"ez-toc-js-icon-con\"><span class=\"\"><span class=\"eztoc-hide\" style=\"display:none;\">Toggle<\/span><span class=\"ez-toc-icon-toggle-span\"><svg style=\"fill: #999;color:#999\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\" class=\"list-377408\" width=\"20px\" height=\"20px\" viewBox=\"0 0 24 24\" fill=\"none\"><path d=\"M6 6H4v2h2V6zm14 0H8v2h12V6zM4 11h2v2H4v-2zm16 0H8v2h12v-2zM4 16h2v2H4v-2zm16 0H8v2h12v-2z\" fill=\"currentColor\"><\/path><\/svg><svg style=\"fill: #999;color:#999\" class=\"arrow-unsorted-368013\" xmlns=\"http:\/\/www.w3.org\/2000\/svg\" width=\"10px\" height=\"10px\" viewBox=\"0 0 24 24\" version=\"1.2\" baseProfile=\"tiny\"><path d=\"M18.2 9.3l-6.2-6.3-6.2 6.3c-.2.2-.3.4-.3.7s.1.5.3.7c.2.2.4.3.7.3h11c.3 0 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ez-toc-heading-level-1'><a class=\"ez-toc-link ez-toc-heading-3\" href=\"https:\/\/17aitech.com\/?p=35114\/#%E7%99%BE%E4%B8%87%E5%8E%9F%E5%AD%90%E5%B0%BA%E5%AF%B8%E9%AB%98%E6%95%88%E5%BB%BA%E6%A8%A1\" >\u767e\u4e07\u539f\u5b50\u5c3a\u5bf8\u9ad8\u6548\u5efa\u6a21<\/a><\/li><li class='ez-toc-page-1 ez-toc-heading-level-1'><a class=\"ez-toc-link ez-toc-heading-4\" href=\"https:\/\/17aitech.com\/?p=35114\/#%E5%85%B3%E4%BA%8E_DeePTB_%E6%A1%86%E6%9E%B6%E7%9A%84%E6%BD%9C%E5%8A%9B\" >\u5173\u4e8e DeePTB \u6846\u67b6\u7684\u6f5c\u529b<\/a><\/li><\/ul><\/nav><\/div>\n<h1><span class=\"ez-toc-section\" id=\"DeePTB_%E6%96%B9%E6%B3%95%E6%A1%86%E6%9E%B6%E5%8F%8A%E7%89%B9%E7%82%B9\"><\/span><strong>DeePTB \u65b9\u6cd5\u6846\u67b6\u53ca\u7279\u70b9<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>DeePTB \u65b9\u6cd5\u7684\u6574\u4f53\u6846\u67b6\u56fe\u4e0b\u56fe\u6240\u793a\uff0c\u5bf9\u4e8e\u7ed9\u5b9a\u6784\u578b\u4e2d\u6307\u5b9a\u8fd1\u90bb\u8303\u56f4\u5185\u7684\u6210\u952e\u539f\u5b50\u5bf9, \u9996\u5148\u8bad\u7ec3\u5176\u57fa\u4e8e\u7269\u7406\u7ea6\u675f\u4e0b\u7684\u7ecf\u9a8c\u516c\u5f0f\u7cfb\u6570\uff0c\u7136\u540e\u5728\u6b64\u57fa\u7840\u4e0a\u63d0\u53d6\u6210\u952e\u539f\u5b50\u5bf9\u7684\u5c40\u57df\u5316\u5b66\u73af\u5883\uff0c\u901a\u8fc7 embedding \u7f51\u7edc\u6784\u9020 symmetry-preserving \u63cf\u8ff0\u5b50\uff0c\u5e76\u57fa\u4e8e fitting \u7f51\u7edc<mark data-type=\"concepts\" data-id=\"8ec6a68f-ad96-4b85-ab72-6f8931886922\">\u6620\u5c04<\/mark>\u4e3a\u5c40\u57df\u73af\u5883\u4f9d\u8d56\u7684 TB <mark data-type=\"concepts\" data-id=\"2e982b73-88e2-41e8-a430-f7ae5a9af4bf\">\u53c2\u6570<\/mark>\uff0c\u7a81\u7834\u4f20\u7edf\u6a21\u578b\u7684\u53cc\u4e2d\u5fc3\u8fd1\u4f3c\uff0c\u5e76\u57fa\u4e8e PyTorch <mark data-type=\"tech_methods\" data-id=\"1a0e9c5e-6502-4cd7-8683-6b5ca6c48be2\">\u673a\u5668\u5b66\u4e60<\/mark>\u6846\u67b6\uff0c\u5229\u7528 DFT \u7535\u5b50\u672c\u5f81\u503c\u6784\u9020<mark data-type=\"concepts\" data-id=\"4c38563a-2d9b-439e-bfb4-21d209eeff3e\">\u635f\u5931\u51fd\u6570<\/mark>\uff0c\u7cfb\u7edf\u5730\u8fdb\u884c\u9ad8\u6548\u7684<mark data-type=\"concepts\" data-id=\"2e982b73-88e2-41e8-a430-f7ae5a9af4bf\">\u53c2\u6570<\/mark>\u81ea\u52a8\u62df\u5408\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-5aa7d8c961ce11020d06a53705e1bb3d.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-5aa7d8c961ce11020d06a53705e1bb3d.png\"><\/a><\/p>\n<section>\u56fe\u793a\uff1aDeePTB \u65b9\u6cd5\u67b6\u6784\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<p><strong>DeePTB \u65b9\u6cd5\u5177\u6709\u5982\u4e0b\u7279\u70b9\uff1a<\/strong><\/p>\n<ul>\n<li>\n<section>\u5b9e\u73b0\u7cbe\u5ea6\u4e0e\u6548\u7387\u7684\u7edf\u4e00\uff0c\u901a\u8fc7<mark data-type=\"tech_methods\" data-id=\"72b0bcc0-d8f9-4edd-919f-fa7c2560388c\">\u795e\u7ecf\u7f51\u7edc<\/mark>\u4fee\u6b63\u5b9e\u73b0\u4ee5\u7ecf\u9a8c\u7d27\u675f\u7f1a\u6a21\u578b\u8ba1\u7b97\u6548\u7387\u5e76\u4fdd\u6301\u7b2c\u4e00\u6027\u539f\u7406\u7684\u8ba1\u7b97\u7cbe\u5ea6\u3002<\/section>\n<\/li>\n<li>\n<section>\u91c7\u7528 eigenvalues \u4f5c\u4e3a\u8bad\u7ec3\u6807\u7b7e\uff0c\u7528\u6237\u53ef\u4ee5\u7075\u6d3b\u5730\u9009\u62e9\u4efb\u4f55 DFT \u8f6f\u4ef6\u751f\u4ea7\u8bad\u7ec3\u6807\u7b7e\uff0c\u53ef\u4ee5\u662f\u5e73\u9762\u6ce2\u57fa\u7ec4\uff0c\u4e5f\u53ef\u4ee5\u662f\u00a0LCAO \u57fa\u7ec4\uff0c\u4e5f\u53ef\u4ee5\u662f\u4efb\u610f\u6cdb\u51fd\uff08LDA\u3001GGA\u3001even Hybrid functionals\uff09\u3002\u540c\u65f6\u4e5f\u53ef\u4ee5\u8f7b\u677e\u5b9e\u73b0\u5e76\u5904\u7406\u81ea\u65cb\u8f68\u9053\u8026\u5408\u76f8\u4e92\u4f5c\u7528\u3002<\/section>\n<\/li>\n<li>\n<section>\u4f7f\u7528\u66f4\u5c0f\u7684\u57fa\u7ec4\uff0c\u76f8\u5bf9\u5b8c\u6574\u7684 LCAO DFT <mark data-type=\"experts\" data-id=\"dcf22105-10c9-4fb3-8985-d04167ba53a3\">\u54c8\u5bc6\u987f<\/mark>\u91cf\uff0cTB \u4f7f\u7528\u7684\u66f4\u5c0f\u7684\u57fa\u7ec4\uff0c\u751a\u81f3\u505a\u5230\u53ea\u62df\u5408\u8d39\u7c73\u9762\u9644\u8fd1\u7684\u80fd\u5e26\u3002<\/section>\n<\/li>\n<li>\n<section>\u91c7\u7528\u6b63\u4ea4\u57fa\u7ec4 TB \u5f62\u5f0f\uff0c\u65e0\u9700\u989d\u5916\u5904\u7406\u4ea4\u53e0\u77e9\u9635\uff0c\u56e0\u6b64\u53ef\u4ee5\u63a5\u5165\u5927\u89c4\u6a21 TB \u7b97\u6cd5\uff0c\u4f8b\u5982 tight-binding propagation method (TBPM) \uff0c\u8f7b\u677e\u5b9e\u73b0\u767e\u4e07\u5343\u4e07\u91cf\u7ea7\u539f\u5b50\u7684\u7b2c\u4e00\u6027\u539f\u7406\u7cbe\u5ea6\u7684\u7535\u5b50\u6027\u8d28\u8ba1\u7b97\u3002\u771f\u6b63\u5b9e\u73b0\u5668\u4ef6\u7ea7\u5c3a\u5bf8\u7684<mark data-type=\"concepts\" data-id=\"dd2152db-a1d3-48e4-9051-3781c4345a68\">\u91cf\u5b50\u529b\u5b66<\/mark>\u6a21\u62df\u3002<\/section>\n<\/li>\n<li>\n<section>\u57fa\u4e8e Slater-Koster \u6846\u67b6\uff0c\u652f\u6301\u7528\u6237\u81ea\u5b9a\u4e49\u7ecf\u9a8c TB \u62df\u5408\u516c\u5f0f\uff0c\u5e76\u53ef\u4ee5\u7cfb\u7edf\u5730\u589e\u52a0<mark data-type=\"tech_methods\" data-id=\"72b0bcc0-d8f9-4edd-919f-fa7c2560388c\">\u795e\u7ecf\u7f51\u7edc<\/mark>\u4fee\u6b63\uff0c\u63d0\u9ad8\u7cbe\u5ea6\u3002\u4e3a\u76ee\u524d\u6587\u732e\u4e0a\u5b58\u5728\u5404\u79cd\u7ecf\u9a8c\u62df\u5408\u516c\u5f0f\u4ee5\u53ca<mark data-type=\"concepts\" data-id=\"2e982b73-88e2-41e8-a430-f7ae5a9af4bf\">\u53c2\u6570<\/mark>\u63d0\u4f9b\u4e00\u4e2a\u7edf\u4e00\u7684\u5b9e\u73b0\u548c\u63d0\u9ad8\u7cbe\u5ea6\u7684\u8bad\u7ec3\u5e73\u53f0\u3002<\/section>\n<\/li>\n<li>\n<section>\u652f\u6301\u4e0e\u5206\u5b50\u52a8\u529b\u5b66\u7ed3\u5408\uff0c\u5b9e\u73b0\u6709\u9650\u6e29\u5ea6\u4e0b\u539f\u5b50\u7684\u52a8\u529b\u5b66\u8fc7\u7a0b\u4e2d\u4ee5\u53ca\u7ed3\u6784\u7cfb\u7efc\u91c7\u6837\u4e2d\u7684\u7535\u5b50\u7ed3\u6784\u548c\u6027\u8d28\u7684\u6a21\u62df\u3002<\/section>\n<\/li>\n<\/ul>\n<h1><span class=\"ez-toc-section\" id=\"%E9%A2%84%E6%B5%8B%E7%BB%93%E6%9E%84%E6%89%B0%E5%8A%A8%E6%9E%84%E5%9E%8B%E7%9A%84_TB_%E5%93%88%E5%AF%86%E9%A1%BF%E9%87%8F%E4%BB%A5%E5%8F%8A%E7%94%B5%E5%AD%90%E7%BB%93%E6%9E%84\"><\/span><strong>\u9884\u6d4b\u7ed3\u6784\u6270\u52a8\u6784\u578b\u7684 TB <mark data-type=\"experts\" data-id=\"dcf22105-10c9-4fb3-8985-d04167ba53a3\">\u54c8\u5bc6\u987f<\/mark>\u91cf\u4ee5\u53ca\u7535\u5b50\u7ed3\u6784<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>\u7814\u7a76\u4eba\u5458\u4ee5\u5728\u7535\u5b50\u5668\u4ef6\u4e2d\u88ab\u5e7f\u6cdb\u4f7f\u7528\u7684 IV \u65cf\u5143\u7d20\uff08C\u3001Si\u3001Ge\u3001Sn\uff09\u548c III-V \u65cf\u5316\u5408\u7269\uff08\u5982 GaAs \u7b49\uff09\u7ec4\u6210\u7684\u534a\u5bfc\u4f53\u6750\u6599\u4f5c\u4e3a\u6d4b\u8bd5\u5bf9\u8c61\u3002<\/p>\n<p>\u9996\u5148\uff0c\u8fdb\u884c\u5206\u5b50\u52a8\u529b\u5b66\uff08MD\uff09\u6a21\u62df\u5728\u6709\u9650\u6e29\u4e0b\u7684\u7ed3\u6784\u6784\u578b\u91c7\u6837\uff0c\u5e76\u57fa\u4e8e\u4e0d\u540c MD \u8f68\u8ff9\u7684\u6784\u578b\uff0c\u4f7f\u7528 DFT \u8f6f\u4ef6\u8ba1\u7b97\u5176\u5bf9\u5e94\u7684\u7535\u5b50\u672c\u5f81\u503c\u4f5c\u4e3a DeePTB \u7684\u8bad\u7ec3\u548c\u6d4b\u8bd5\u6570\u636e\u3002\u6a21\u578b\u6d4b\u8bd5\u5168\u90e8\u4f53\u7cfb\u7684\u51b3\u5b9a\u7cfb\u6570 (R^2\u22480.9999 \u00a0) \uff0c\u672c\u5f81\u503c\u504f\u5dee\u53ea\u6709\u5341\u51e0\u81f3\u51e0\u5341\u4e2a meV \u5de6\u53f3\u3002\u5176\u4e2d III-V \u65cf\u5316\u5408\u7269\u7684\u6d4b\u8bd5\u96c6\u540c\u65f6\u5305\u542b\u4e86\u7acb\u65b9\u548c\u516d\u65b9\u4e24\u79cd\u4e0d\u540c\u7684\u76f8\u4e0b\u7684\u6784\u578b\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-d5b3c3ddd263144cf5a65a672ef798fd.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-d5b3c3ddd263144cf5a65a672ef798fd.png\"><\/a><\/p>\n<section>\u56fe\u793a\uff1a\u5bf9 IV \u7ec4\u548c III-V \u7cfb\u7edf\u7684 DeePTB \u9884\u6d4b\u7684\u9a8c\u8bc1\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<p>\u6b64\u5916\uff0cDeePTB \u6a21\u578b\u8fd8\u5c55\u73b0\u51fa\u4e86\u4ee5\u4e0b\u51fa\u8272\u7684\u6cdb\u5316\u80fd\u529b:<\/p>\n<ul>\n<li>\n<section>\u63a8\u5e7f\u5230\u66f4\u5927\u5c3a\u5bf8\u7684\u8d85\u80de\u7ed3\u6784\uff0c\u663e\u793a\u51fa\u6781\u4f73\u7684\u5c3a\u5ea6\u53ef\u6269\u5c55\u6027\u3002<\/section>\n<\/li>\n<li>\n<section>\u5904\u7406\u5e94\u53d8\u6548\u5e94\uff0c\u51c6\u786e\u9884\u6d4b\u5e94\u53d8\u8c03\u63a7\u4e0b\u7684\u80fd\u5e26\u7ed3\u6784\u53ca\u5e26\u9699\u5927\u5c0f\u3002<\/section>\n<\/li>\n<li>\n<section>\u517c\u5bb9\u4e0d\u540c\u7684 DFT \u57fa\u7ec4\u3001\u6cdb\u51fd\u548c\u81ea\u65cb\u8f68\u9053\u8026\u5408\u6548\u5e94\uff0c\u8868\u73b0\u51fa\u5f3a\u5927\u7684\u7075\u6d3b\u6027\u548c\u901a\u7528\u6027\u3002<\/section>\n<\/li>\n<\/ul>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-7fed5cd8e6b30c764d465720cea2d6eb.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-7fed5cd8e6b30c764d465720cea2d6eb.png\"><\/a><\/p>\n<section>\u56fe\u793a\uff1aDeePTB \u5411\u66f4\u5927\u5c3a\u5bf8\u548c\u5e94\u53d8\u7ed3\u6784\u7684\u63a8\u5e7f\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<h1><span class=\"ez-toc-section\" id=\"%E7%99%BE%E4%B8%87%E5%8E%9F%E5%AD%90%E5%B0%BA%E5%AF%B8%E9%AB%98%E6%95%88%E5%BB%BA%E6%A8%A1\"><\/span><strong>\u767e\u4e07\u539f\u5b50\u5c3a\u5bf8\u9ad8\u6548\u5efa\u6a21<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>\u7814\u7a76\u4eba\u5458\u9009\u62e9 III-V \u65cf\u5316\u5408\u7269 GaP \u4f5c\u4e3a\u5927\u5c3a\u5bf8\u5efa\u6a21\u7684\u5e94\u7528\u6848\u4f8b\uff0c\u6784\u9020\u4e86 50 \u00d7 50 \u00d7 50 \u00a0\u7684\u8d85\u80de\u7ed3\u6784\u3002<\/p>\n<p>\u9996\u5148\u57fa\u4e8e DP \u6df1\u5ea6\u52bf\u80fd\u8fdb\u884c DeePMD \u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u6709\u9650\u6e29\u7684\u7ed3\u6784\u91c7\u6837\uff0c\u7136\u540e\u57fa\u4e8e\u5f97\u5230\u7684\u91c7\u6837\u6784\u578b\uff0c\u5229\u7528 DeePTB \u8fdb\u884c\u7d27\u675f\u7f1a\u6a21\u578b<mark data-type=\"experts\" data-id=\"dcf22105-10c9-4fb3-8985-d04167ba53a3\">\u54c8\u5bc6\u987f<\/mark>\u91cf\u7684\u6784\u5efa\uff0c\u5e76\u57fa\u4e8e\u9884\u6d4b\u7684 TB \u6a21\u578b\u4f7f\u7528 TBPLaS \u8f6f\u4ef6\u5b9e\u73b0\u7684 TB propagation method (TBPM) \u65b9\u6cd5\u8fdb\u884c\u65e0\u9700\u5bf9\u89d2\u5316\u7684\u5feb\u901f\u7684\u7535\u5b50\u6027\u8d28\u8ba1\u7b97\uff0c\u5f97\u5230\u5305\u62ec\u6709\u9650\u6e29\u4e0b\u7684\u6001\u5bc6\u5ea6\uff08DOS\uff09\u3001\u5149\u7535\u5bfc\u7387\u3001\u4ecb\u7535\u51fd\u6570\u4ee5\u53ca\u590d\u6298\u5c04\u7387\u7b49\u7535\u5b50\u6027\u8d28\u53ca\u5149\u7535\u76f8\u5e94\uff0c\u5982\u4e0b\u56fe\u6240\u793a\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-1baba91b39dd692f6d850009ce0c65a4.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/08\/frc-1baba91b39dd692f6d850009ce0c65a4.png\"><\/a><\/p>\n<section>\u56fe\u793a\uff1a\u6a21\u62df\u542b\u6709 10^6 \u4e2a\u539f\u5b50\u7684 GaP \u7684\u6e29\u5ea6\u76f8\u5173\u7279\u6027\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<p>\u8ba1\u7b97\u7ed3\u679c\u8868\u660e, DeePTB \u7684\u8ba1\u7b97\u7ed3\u679c\u4e0e\u6587\u732e\u7ed3\u679c\u7b26\u5408\u826f\u597d\uff0c\u5cf0\u503c\u4f4d\u7f6e\u7684\u8f7b\u5fae\u5dee\u5f02\u4e3b\u8981\u662f\u56e0\u4e3a\u7528\u4e8e\u8bad\u7ec3\u7684 DeePTB \u6a21\u578b\u7684\u4ea4\u6362\u5173\u8054\u6cdb\u51fd\uff08GGA\uff09\u503e\u5411\u4e8e\u4f4e\u4f30\u534a\u5bfc\u4f53\u6750\u6599\u7684\u7535\u5b50\u5e26\u9699\u7684\u7f18\u6545\u3002\u8fd9\u4e9b\u7ed3\u679c\u8868\u660e\u4e86 DeePTB \u9ad8\u7cbe\u5ea6\u5efa\u6a21\u4ee5\u53ca\u8fdb\u884c\u5668\u4ef6\u7ea7\u5c3a\u5ea6\u7535\u5b50\u7ed3\u6784\u53ca\u6027\u8d28\u7684\u6a21\u62df\u8ba1\u7b97\u7684\u80fd\u529b\u3002<\/p>\n<h1><span class=\"ez-toc-section\" id=\"%E5%85%B3%E4%BA%8E_DeePTB_%E6%A1%86%E6%9E%B6%E7%9A%84%E6%BD%9C%E5%8A%9B\"><\/span><strong>\u5173\u4e8e DeePTB \u6846\u67b6\u7684\u6f5c\u529b<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>\u5bf9\u4e8e\u4e0d\u540c\u7684\u4ea4\u6362\u5173\u8054 (XC) \u51fd\u6570\uff0c\u80fd\u5e26\u7ed3\u6784\u7684\u8272\u6563\u7279\u5f81\u5927\u81f4\u76f8\u540c\u3002\u56e0\u6b64\uff0c\u539f\u5219\u4e0a\uff0c\u53ef\u4ee5\u9996\u5148\u5728\u8ba1\u7b97\u6548\u7387\u9ad8\u7684 XC \u51fd\u6570\uff08\u5982 LDA \u6216 GGA\uff09\u4e0a\u8bad\u7ec3\u6a21\u578b\uff0c\u7136\u540e\u5c06\u5176\u8f6c\u79fb\u5230\u66f4\u6602\u8d35\u3001\u66f4\u51c6\u786e\u7684\u51fd\u6570\uff08\u5982 SCAN \u6216 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