{"id":36006,"date":"2025-01-04T09:00:11","date_gmt":"2025-01-04T01:00:11","guid":{"rendered":"https:\/\/17aitech.com\/?p=36006"},"modified":"2025-01-04T09:00:11","modified_gmt":"2025-01-04T01:00:11","slug":"%e5%bf%ab%e5%a4%9a%e4%b8%aa%e6%95%b0%e9%87%8f%e7%ba%a7%ef%bc%8c%e6%b8%85%e5%8d%8e%e6%9b%b4%e9%ab%98%e7%b2%be%e5%ba%a6%e3%80%81%e6%9b%b4%e6%b3%9b%e5%8c%96%e7%9a%84%e6%b7%b1%e5%ba%a6%e5%ad%a6%e4%b9%a0","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=36006","title":{"rendered":"\u5feb\u591a\u4e2a\u6570\u91cf\u7ea7\uff0c\u6e05\u534e\u66f4\u9ad8\u7cbe\u5ea6\u3001\u66f4\u6cdb\u5316\u7684\u6df1\u5ea6\u5b66\u4e60\u7535\u5b50\u7ed3\u6784\u8ba1\u7b97\u65b9\u6cd5\u767bNature\u5b50\u520a"},"content":{"rendered":"<p>\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:<a href=\"https:\/\/www.jiqizhixin.com\/articles\/2024-10-10-3\" target=\"_blank\">\u5feb\u591a\u4e2a\u6570\u91cf\u7ea7\uff0c\u6e05\u534e\u66f4\u9ad8\u7cbe\u5ea6\u3001\u66f4\u6cdb\u5316\u7684\u6df1\u5ea6\u5b66\u4e60\u7535\u5b50\u7ed3\u6784\u8ba1\u7b97\u65b9\u6cd5\u767bNature\u5b50\u520a<\/a><\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-b50bc2a788270ffcdedfba83769a508b.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-b50bc2a788270ffcdedfba83769a508b.png\"><\/a><\/p>\n<p>\u7f16\u8f91 |\u00a0KX<\/p>\n<p>\u4e24\u5e74\u524d\uff0c\u6e05\u534e\u5927\u5b66\u7269\u7406\u7cfb\u5f90\u52c7\u3001\u6bb5\u6587\u6656\u7814\u7a76\u7ec4\u5f00\u53d1\u51fa\u9ad8\u6548\u7cbe\u786e\u7684\u7b2c\u4e00\u6027\u539f\u7406\u7535\u5b50\u7ed3\u6784\u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5 <a data-itemshowtype=\"0\" data-linktype=\"2\" href=\"http:\/\/mp.weixin.qq.com\/s?__biz=MzI3MjM3ODk0NQ==&amp;mid=2247491142&amp;idx=2&amp;sn=77ac562852b6b0e377cf9f1f22ddb75b&amp;chksm=eb322368dc45aa7e348161b506986c8487d6bbeeae79c8b44a8cfe2e468b583fce66e2722dae&amp;scene=21#wechat_redirect\" target=\"_blank\">DeePH<\/a>\uff0c\u53ef\u6781\u5927\u52a0\u901f\u7535\u5b50\u7ed3\u6784\u8ba1\u7b97\u3002<\/p>\n<p>\u8fd1\u65e5\uff0c\u8be5\u56e2\u961f\u5f00\u53d1\u4e86\u4e00\u79cd\u51c6\u786e\u800c\u6709\u6548\u7684\u5b9e\u7a7a\u95f4\u91cd\u6784\u65b9\u6cd5\uff08real-space reconstruction\uff09\uff0c\u5c06 DeepH \u65b9\u6cd5\u4ece\u539f\u5148\u4ec5\u652f\u6301\u539f\u5b50\u57fa\u7ec4\u63a8\u5e7f\u81f3\u9002\u7528\u4e8e\u5e73\u9762\u6ce2\u57fa\u7ec4\uff0c\u4f7f\u5f97 DeepH \u65b9\u6cd5\u53ef\u4e0e\u6240\u6709\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u7a0b\u5e8f\u517c\u5bb9\u3002\u800c\u4e14\uff0c\u8be5\u91cd\u6784\u65b9\u6cd5\u6bd4\u4f20\u7edf\u7684\u57fa\u4e8e\u6295\u5f71\u7684\u65b9\u6cd5\u5feb\u51e0\u4e2a\u6570\u91cf\u7ea7\u3002<\/p>\n<p>\u8fd9\u7ed9\u6df1\u5ea6\u5b66\u4e60\u7535\u5b50\u7ed3\u6784\u8ba1\u7b97\u65b9\u6cd5\u5e26\u6765\u4e86\u66f4\u9ad8\u7684\u7cbe\u5ea6\u548c\u66f4\u597d\u7684\u6cdb\u5316\u80fd\u529b\uff0c\u5e76\u6253\u901a\u4e86\u5176\u5229\u7528\u7535\u5b50\u7ed3\u6784\u5927\u6570\u636e\u4f5c\u6df1\u5ea6\u5b66\u4e60\u7684\u901a\u9053\u3002<\/p>\n<p>\u76f8\u5173\u7814\u7a76\u4ee5\u300c<em>Generalizing deep learning electronic structure calculation to the plane-wave basis<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 10 \u6708 3 \u65e5\u53d1\u5e03\u5728\u300a<em>Nature Computational Science<\/em>\u300b\u4e0a\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-b1b2653be6de1f6a7142a6419222d85a.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-b1b2653be6de1f6a7142a6419222d85a.png\"><\/a><\/p>\n<section>\u8bba\u6587\u94fe\u63a5\uff1a<em>https:\/\/www.nature.com\/articles\/s43588-024-00701-9<\/em><\/section>\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\" 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class='ez-toc-list-level-2' ><li class='ez-toc-heading-level-2'><a class=\"ez-toc-link ez-toc-heading-5\" href=\"https:\/\/17aitech.com\/?p=36006\/#%E5%BA%94%E7%94%A8%E4%BA%8E%E6%89%AD%E6%9B%B2%E5%8F%8C%E5%B1%82%E7%9F%B3%E5%A2%A8%E7%83%AF\" >\u5e94\u7528\u4e8e\u626d\u66f2\u53cc\u5c42\u77f3\u58a8\u70ef<\/a><\/li><li class='ez-toc-page-1 ez-toc-heading-level-2'><a class=\"ez-toc-link ez-toc-heading-6\" href=\"https:\/\/17aitech.com\/?p=36006\/#%E5%BA%94%E7%94%A8%E4%BA%8E%E5%8F%8C%E5%B1%82_MoS2\" >\u5e94\u7528\u4e8e\u53cc\u5c42 MoS2<\/a><\/li><\/ul><\/li><\/ul><\/nav><\/div>\n<h1><span class=\"ez-toc-section\" id=\"DeepH_%E6%88%90%E5%8A%9F%E4%B8%8E%E5%B1%80%E9%99%90%E6%80%A7\"><\/span><strong>DeepH \u6210\u529f\u4e0e\u5c40\u9650\u6027<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>\u8fd1\u5e74\u6765\uff0c\u4ece\u5934\u8ba1\u7b97\u4e0e AI \u76f8\u7ed3\u5408\u53d6\u5f97\u4e86\u663e\u8457\u8fdb\u5c55\u3002\u8fd9\u5927\u5927\u6269\u5c55\u4e86\u7406\u8bba\u548c\u8ba1\u7b97\u6750\u6599\u7814\u7a76\u7684\u8303\u56f4\uff0c\u8fbe\u5230\u4e86\u524d\u6240\u672a\u6709\u7684\u7cbe\u5ea6\u548c\u6548\u7387\u3002<\/p>\n<p>\u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5 DeepH \u53d6\u5f97\u4e86\u5de8\u5927\u7684\u6210\u529f\uff0c\u5728\u6bd4\u4f20\u7edf DFT \u65b9\u6cd5\u5feb\u591a\u4e2a\u6570\u91cf\u7ea7\u7684\u901f\u5ea6\u4e0b\u4ecd\u80fd\u4fdd\u6301\u4e9a\u6beb\u7535\u5b50\u4f0f\u7684\u7cbe\u5ea6\u3002<\/p>\n<p>\u7136\u800c\uff0c\u6b64\u7c7b\u65b9\u6cd5\u53ea\u652f\u6301\u5c40\u57df\u539f\u5b50\u8f68\u9053 (AO) \u57fa\u7ec4\u4e0b\u7684 DFT \u7a0b\u5e8f\uff0c\u800c\u5b8c\u5168\u4e0d\u517c\u5bb9\u4f7f\u7528\u5e73\u9762\u6ce2 (PW)\u57fa\u7ec4\u7684 DFT \u7a0b\u5e8f\u3002\u4e8b\u5b9e\u4e0a\uff0c\u5e73\u9762\u6ce2\u57fa\u7ec4\u76f8\u5bf9\u539f\u5b50\u8f68\u9053\u57fa\u7ec4\u6709\u5176\u72ec\u7279\u7684\u4f18\u52bf\uff0c\u5982\u5bb9\u6613\u6536\u655b\u3001\u7cbe\u5ea6\u9ad8\u3001\u5e94\u7528\u66f4\u5e7f\u6cdb\u7b49\uff0c\u56e0\u6b64\u5c06 DeepH \u65b9\u6cd5\u63a8\u5e7f\u81f3\u5e73\u9762\u6ce2\u57fa\u7ec4\u5bf9\u6df1\u5ea6\u5b66\u4e60\u7535\u5b50\u7ed3\u6784\u8ba1\u7b97\u7684\u672a\u6765\u53d1\u5c55\u5177\u6709\u91cd\u8981\u7684\u610f\u4e49\u3002<\/p>\n<h1><span class=\"ez-toc-section\" id=\"%E6%AF%94%E4%BC%A0%E7%BB%9F%E6%96%B9%E6%B3%95%E5%BF%AB%E5%87%A0%E4%B8%AA%E6%95%B0%E9%87%8F%E7%BA%A7\"><\/span><strong>\u6bd4\u4f20\u7edf\u65b9\u6cd5\u5feb\u51e0\u4e2a\u6570\u91cf\u7ea7<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>\u4e3a\u4e86\u89e3\u51b3\u4ee5\u4e0a\u95ee\u9898\uff0c\u6e05\u534e\u7814\u7a76\u56e2\u961f\u63d0\u51fa\u4e86\u4e00\u79cd\u57fa\u4e8e PW DFT \u7ed3\u679c\u7684\u5b9e\u7a7a\u95f4\u91cd\u6784\u65b9\u6cd5\u6765\u91cd\u6784 AO \u54c8\u5bc6\u987f\u91cf\u3002\u8be5\u65b9\u6cd5\u6bd4\u76f4\u63a5\u6295\u5f71 PW \u54c8\u5bc6\u987f\u91cf\u6216\u6ce2\u51fd\u6570\u7684\u4f20\u7edf\u65b9\u6cd5\u5feb\u51e0\u4e2a\u6570\u91cf\u7ea7\u3002<\/p>\n<p>\u6b64\u5916\uff0c\u7814\u7a76\u8868\u660e\uff0c\u4f7f\u7528\u8be5\u65b9\u6cd5\u751f\u6210\u7684 AO \u54c8\u5bc6\u987f\u91cf\u4e0d\u4ec5\u53ef\u4ee5\u5f88\u597d\u5730\u518d\u73b0 PW \u7535\u5b50\u7ed3\u6784\uff0c\u800c\u4e14\u975e\u5e38\u5bb9\u6613\u88ab\u795e\u7ecf\u7f51\u7edc\u6a21\u578b\u5b66\u4e60\u3002\u56e0\u6b64\uff0c\u89e3\u51b3\u4e86 PW \u57fa\u4e0b\u7684\u6df1\u5ea6\u5b66\u4e60 DFT \u54c8\u5bc6\u987f\u91cf\u7684\u5173\u952e\u95ee\u9898\u3002\u65b0\u65b9\u6cd5\u7684\u9ad8\u7cbe\u5ea6\u548c\u9ad8\u6548\u6027\u6709\u5229\u4e8e\u6784\u5efa\u66f4\u901a\u7528\u3001\u66f4\u51c6\u786e\u7684\u6df1\u5ea6\u5b66\u4e60\u7535\u5b50\u7ed3\u6784\u8ba1\u7b97\u65b9\u6cd5\uff0c\u8fd9\u4e0d\u4ec5\u4f7f\u5b83\u4eec\u80fd\u591f\u4e3a\u66f4\u5e7f\u6cdb\u7684\u79d1\u5b66\u754c\u6240\u4f7f\u7528\uff0c\u800c\u4e14\u6781\u5927\u5730\u63d0\u9ad8\u4e86\u5b83\u4eec\u5728\u4e00\u822c\u5e94\u7528\u4e2d\u7684\u9002\u7528\u6027\u3002<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-8e3f61c9fe376d67157dd0e98eab69f9.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-8e3f61c9fe376d67157dd0e98eab69f9.png\"><\/a><\/p>\n<section>\u56fe 1\uff1aPW \u57fa\u4e0b\u7684\u6df1\u5ea6\u5b66\u4e60 DFT \u54c8\u5bc6\u987f\u91cf\u7684\u601d\u60f3\u53ca\u5176\u5728\u65cb\u8f6c\u53cc\u5c42\u77f3\u58a8\u70ef\u4e2d\u7684\u5e94\u7528\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n<h1><span class=\"ez-toc-section\" id=\"%E5%B0%86_PW_%E6%B1%89%E5%AF%86%E5%B0%94%E9%A1%BF%E9%87%8F%E8%BD%AC%E6%8D%A2%E4%B8%BA_AO_%E5%9F%BA%E7%BB%84%E7%9A%84%E4%B8%89%E7%A7%8D%E6%96%B9%E6%B3%95\"><\/span><strong>\u5c06 PW \u6c49\u5bc6\u5c14\u987f\u91cf\u8f6c\u6362\u4e3a AO \u57fa\u7ec4\u7684\u4e09\u79cd\u65b9\u6cd5<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<p>\u8be5\u65b9\u6cd5\u7684\u5b9e\u9645\u5de5\u4f5c\u6d41\u7a0b\u4e3a\uff1a\u4e00\u7ec4\u5c0f\u578b\u975e\u626d\u66f2\u7ed3\u6784\u7684 PW DFT \u7ed3\u679c\u7528\u4e8e\u5728 AO \u57fa\u4e0b\u91cd\u6784\u6c49\u5bc6\u5c14\u987f\u91cf\u3002\u7136\u540e\u53ef\u4ee5\u63a8\u5e7f\u5728\u8fd9\u4e9b\u91cd\u6784\u6c49\u5bc6\u5c14\u987f\u91cf\u4e0a\u8bad\u7ec3\u7684\u795e\u7ecf\u7f51\u7edc\u6765\u9884\u6d4b\u5927\u578b\u626d\u66f2\u7ed3\u6784\u7684\u6c49\u5bc6\u5c14\u987f\u91cf\u3002<\/p>\n<p>PW \u6c49\u5bc6\u5c14\u987f\u91cf\u548c AO \u6c49\u5bc6\u5c14\u987f\u91cf\u5b9e\u9645\u4e0a\u662f\u5728\u4e0d\u540c\u57fa\u7ec4\u4e0b\u8868\u8fbe\u7684\u76f8\u540c\u7269\u7406\u91cf\u3002\u539f\u5219\u4e0a\uff0c\u4e00\u65e6\u6709\u4e86 PW \u6c49\u5bc6\u5c14\u987f\u91cf<a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-b9254ff603721031de34998abd880050.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-b9254ff603721031de34998abd880050.png\"><\/a>\uff0c\u5c31\u53ef\u4ee5\u901a\u8fc7\u6539\u53d8\u57fa\u7ec4\u6765\u83b7\u5f97\u76f8\u5e94\u7684 AO \u6c49\u5bc6\u5c14\u987f\u91cf\u00a0<a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-41ff8e9b11ae57e777ec8e88b6ef274f.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-41ff8e9b11ae57e777ec8e88b6ef274f.png\"><\/a>\uff0c\u7136\u540e\u5f53\u524d\u7684 AO \u6c49\u5bc6\u5c14\u987f\u91cf\u795e\u7ecf\u7f51\u7edc\u53ef\u4ee5\u7075\u6d3b\u5730\u5b66\u4e60\u8be5 AO \u6c49\u5bc6\u5c14\u987f\u91cf\u3002<\/p>\n<p>\u5728\u6b64\uff0c\u7814\u7a76\u4eba\u5458\u7b80\u8981\u8ba8\u8bba\u4e86\u5c06 PW \u6c49\u5bc6\u5c14\u987f\u91cf\u8f6c\u6362\u4e3a AO \u57fa\u7ec4\u7684\u4e09\u79cd\u65b9\u6cd5\u3002<\/p>\n<p>\u6295\u5f71\uff08projectio\uff09\u65b9\u6cd5\u88ab\u5e7f\u6cdb\u7528\u4e8e\u5f25\u5408 PW \u548c AO \u4e4b\u95f4\u7684\u5dee\u8ddd\u3002\u5176\u6700\u521d\u662f\u4e3a\u4e86\u8bc4\u4f30 AO \u57fa\u7ec4\u7684\u8d28\u91cf\u800c\u5f00\u53d1\u7684\uff0c\u6295\u5f71\u65b9\u6cd5\u53ef\u4ee5\u4fee\u6539\u4e3a\u76f4\u63a5\u5c06\u54c8\u5bc6\u987f\u91cf\u4ece PW \u57fa\u8f6c\u6362\u4e3a AO \u57fa\uff1a<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-d9f549334d1488646132822b37fc470f.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-d9f549334d1488646132822b37fc470f.png\"><\/a><\/p>\n<p>\u8fd9\u91cc\uff0cPW \u57fa\u5728 Born\u2013von K\u00e1rm\u00e1n (BvK) \u8d85\u6676\u80de\u4e2d\u88ab\u5f52\u4e00\u5316\uff1a<a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-4a9e87c25df22fbd93dbfc4d06c81203.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-4a9e87c25df22fbd93dbfc4d06c81203.png\"><\/a>\uff0c\u5176\u4e2d\uff0ck \u662f\u7b2c\u4e00\u5e03\u91cc\u6e0a\u533a\u4e2d\u7684\u6ce2\u77e2\uff0cG \u662f\u5012\u683c\u77e2\uff0cN \u662f\u5f62\u6210 BvK \u8d85\u6676\u80de\u7684\u539f\u59cb\u6676\u80de\u6570\uff0c\u03a9 \u662f\u539f\u59cb\u6676\u80de\u7684\u4f53\u79ef\u3002AO \u57fa\u51fd\u6570 |\u03d5i\u03b1\u3009 \u4ee5\u539f\u5b50 i \u4e3a\u4e2d\u5fc3\u3002\u53ef\u80fd\u6709\u591a\u4e2a\u57fa\u51fd\u6570\uff08\u6807\u8bb0\u4e3a n\uff09\u5171\u4eab\u76f8\u540c\u7684\u89d2\u52a8\u91cf\u91cf\u5b50\u6570 l \u548c\u78c1\u91cf\u5b50\u6570 m\u3002\u6307\u6807 \u03b1 \u662f n\u3001l\u3001m \u7684\u7f29\u5199\u3002<\/p>\n<p>\u65b9\u7a0b (1) \u88ab\u79f0\u4e3a\u00a0<strong>Hk(G, G\u2032) \u6295\u5f71\u6cd5<\/strong>\u3002<\/p>\n<p>\u5982\u679c\u5f97\u5230\u4e86 PW \u54c8\u5bc6\u987f\u91cf\u7684\u7279\u5f81\u503c \u03b5nk \u548c\u6ce2\u51fd\u6570 |\u03c8nk\u3009\uff0c\u5219\u65b9\u7a0b (1) \u53ef\u4ee5\u8fdb\u4e00\u6b65\u5199\u6210\uff1a<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-fed6488ceb7f99e55e7845fbd744d1ce.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-fed6488ceb7f99e55e7845fbd744d1ce.png\"><\/a><\/p>\n<p>\u65b9\u7a0b (2) \u88ab\u79f0\u4e3a\u00a0<strong>\u03c8nk(G) \u6295\u5f71\u6cd5\u3002<\/strong><\/p>\n<p>\u867d\u7136\u65b9\u7a0b (1) \u548c (2) \u662f\u5c06 PW \u54c8\u5bc6\u987f\u91cf\u8f6c\u6362\u4e3a AO \u57fa\u7684\u76f4\u63a5\u65b9\u6cd5\uff0c\u4f46\u5b83\u4eec\u7684\u8ba1\u7b97\u6548\u7387\u8f83\u4f4e\u3002\u6b64\u5916\uff0c\u5b83\u4eec\u90fd\u76f8\u5bf9\u4e8e\u7cfb\u7edf\u4e2d\u7684\u539f\u5b50\u6570\u91cf\u4ee5\u7acb\u65b9\u6bd4\u4f8b\u7f29\u653e\uff0c\u8fd9\u9650\u5236\u4e86\u5b83\u4eec\u7684\u5e94\u7528\u8303\u56f4\u3002<\/p>\n<p>\u4e8b\u5b9e\u4e0a\uff0c\u53ef\u4ee5\u5229\u7528\u5b9e\u7a7a\u95f4\u4e2d\u7684\u5c40\u90e8\u6027\u6765\u5927\u5927\u52a0\u5feb\u8ba1\u7b97\u901f\u5ea6\u3002\u539f\u5b50\u5355\u4f4d\u4e0b\u7684\u5b9e\u7a7a\u95f4\u4e2d\u7684\u54c8\u5bc6\u987f\u91cf\u4e3a\uff1a<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-0c89ef0de0f213f9a97b8860d808543a.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-0c89ef0de0f213f9a97b8860d808543a.png\"><\/a><\/p>\n<p>\u5176\u4e2d\uff0c\u5404\u4e2a\u9879\u5206\u522b\u5bf9\u5e94\u4e8e\u52a8\u80fd\u3001Hartree \u52bf\u3001\u4ea4\u6362\u5173\u8054\u52bf\u4ee5\u53ca\u4f2a\u52bf\u7684\u5c40\u90e8\u548c\u975e\u5c40\u90e8\u90e8\u5206\u3002\u672c\u7814\u7a76\u4ec5\u8003\u8651\u4ea4\u6362\u548c\u5173\u8054\u7684\u534a\u5c40\u90e8\u51fd\u6570\u3002\u65b9\u62ec\u53f7\u4e2d\u7684\u4e09\u4e2a\u9879\u79f0\u4e3a\u603b\u6709\u6548\u5c40\u90e8\u52bf\uff1a<a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-5b86138d117e66f3eabc281cffb0418e.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-5b86138d117e66f3eabc281cffb0418e.png\"><\/a>\uff0c\u5b83\u5728\u5355\u4f4d\u6676\u80de\u4e0a\u662f\u5468\u671f\u6027\u7684\u3002\u4e00\u65e6\u6709\u4e86 H(r, r\u2032)\uff0c\u5c31\u53ef\u4ee5\u76f4\u63a5\u5728\u5b9e\u7a7a\u95f4\u4e2d\u8ba1\u7b97 AO \u54c8\u5bc6\u987f\u91cf\uff0c\u5982\u4e0b\u6240\u793a\uff1a<\/p>\n<p><a href=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-f69e41e3c3ee1f1dcd6f04f700dd8b11.png\" data-fancybox=\"images\" data-fancybox=\"gallery\"><img decoding=\"async\" src=\"https:\/\/17aitech.com\/wp-content\/uploads\/2024\/10\/frc-f69e41e3c3ee1f1dcd6f04f700dd8b11.png\"><\/a><\/p>\n<p>\u8be5\u65b9\u6cd5\u79f0\u4e3a<strong>\u5b9e\u7a7a\u95f4\u91cd\u6784\u65b9\u6cd5\u3002<\/strong><\/p>\n<p>\u5c3d\u7ba1\u5b83\u4eec\u5728\u7406\u8bba\u4e0a\u662f\u7b49\u6548\u7684\uff0c\u5e76\u4e14\u5728\u6536\u655b\u65f6\u4f1a\u4ea7\u751f\u76f8\u540c\u7684\u7ed3\u679c\uff0c\u4f46\u6240\u63d0\u51fa\u7684\u5b9e\u7a7a\u95f4\u91cd\u6784\u65b9\u6cd5\u6bd4\u524d\u4e24\u79cd\u57fa\u4e8e\u6295\u5f71\u7684\u65b9\u6cd5\u6548\u7387\u9ad8\u5f97\u591a\u3002<\/p>\n<h1><span class=\"ez-toc-section\" id=\"%E4%B8%A4%E4%B8%AA%E7%A0%94%E7%A9%B6%E6%A1%88%E4%BE%8B\"><\/span><strong>\u4e24\u4e2a\u7814\u7a76\u6848\u4f8b<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h1>\n<h2><span class=\"ez-toc-section\" id=\"%E5%BA%94%E7%94%A8%E4%BA%8E%E6%89%AD%E6%9B%B2%E5%8F%8C%E5%B1%82%E7%9F%B3%E5%A2%A8%E7%83%AF\"><\/span><strong>\u5e94\u7528\u4e8e\u626d\u66f2\u53cc\u5c42\u77f3\u58a8\u70ef<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h2>\n<p>\u6df1\u5ea6\u5b66\u4e60 DFT \u6c49\u5bc6\u5c14\u987f\u91cf\u65b9\u6cd5\u6700\u663e\u8457\u7684\u80fd\u529b\u662f\u795e\u7ecf\u7f51\u7edc\u6a21\u578b\u53ef\u4ee5\u5728\u5c0f\u7ed3\u6784\u4e0a\u8fdb\u884c\u8bad\u7ec3\uff0c\u5e76\u63a8\u5e7f\u5230\u9884\u6d4b\u66f4\u5927\u7ed3\u6784\u7684\u6c49\u5bc6\u5c14\u987f\u91cf\u3002<\/p>\n<p>\u5728\u53cc\u5c42\u77f3\u58a8\u70ef\u7684\u7814\u7a76\u4e2d\uff0c\u8bad\u7ec3\u96c6\u7531 300 \u4e2a 4\u2009\u00d7\u20094 \u53cc\u5c42\u77f3\u58a8\u70ef\u8d85\u6676\u80de\u7ec4\u6210\uff0c\u8fd9\u4e9b\u8d85\u6676\u80de\u5177\u6709\u4e0d\u540c\u7684\u5806\u53e0\u548c\u6bcf\u4e2a\u539f\u5b50\u4f4d\u7f6e\u7684\u968f\u673a\u6270\u52a8\u3002\u7814\u7a76\u4eba\u5458\u5728\u6839\u636e PW DFT \u7ed3\u679c\u91cd\u5efa\u7684 AO \u6c49\u5bc6\u5c14\u987f\u91cf\u8bad\u7ec3\u795e\u7ecf\u7f51\u7edc\u6a21\u578b\u540e\uff0c\u53ef\u4ee5\u4f7f\u7528\u8be5\u6a21\u578b\u7cfb\u7edf\u5730\u7814\u7a76\u5177\u6709\u4efb\u610f\u626d\u66f2\u89d2\u5ea6\u7684\u83ab\u5c14\u626d\u66f2\u8d85\u7ed3\u6784\u3002<\/p>\n<p>\u9996\u5148\uff0c\u5728\u8bad\u7ec3\u96c6\u7684\u4e00\u4e2a\u7ed3\u6784\u4e0a\u5bf9\u91cd\u5efa\u7684\u54c8\u5bc6\u987f\u91cf\u8fdb\u884c\u57fa\u51c6\u6d4b\u8bd5\uff0c\u5c06\u5176\u80fd\u5e26\u7ed3\u6784\u4e0e\u4f7f\u7528 PW \u8ba1\u7b97\u7684\u80fd\u5e26\u7ed3\u6784\u7ed8\u5236\u5728\u4e00\u8d77\u3002\u5982\u56fe 1c \u6240\u793a\uff0c\u4e24\u4e2a\u80fd\u5e26\u7ed3\u6784\u975e\u5e38\u543b\u5408\u3002<\/p>\n<p>\u5728\u8bad\u7ec3\u795e\u7ecf\u7f51\u7edc\u6a21\u578b\u540e\uff0c\u7528\u5b83\u6765\u7814\u7a76\u4f17\u6240\u5468\u77e5\u7684\u300c\u9b54\u89d2\u300d\u626d\u66f2\u53cc\u5c42\u77f3\u58a8\u70ef\uff0c\u03b8 = 1.08\u00b0\uff0c\u83ab\u5c14\u8d85\u6676\u80de\u4e2d\u6709 11,164 \u4e2a\u539f\u5b50\u3002\u6709\u4e86\u6df1\u5ea6\u5b66\u4e60 DFT \u54c8\u5bc6\u987f\u91cf\u65b9\u6cd5\uff0c\u8ba1\u7b97\u6210\u672c\u53ef\u4ee5\u5927\u5927\u964d\u4f4e\u3002\u5982\u56fe 1d \u6240\u793a\uff0c\u4e0e PW DFT \u57fa\u51c6\u76f8\u6bd4\uff0c\u5728\u91cd\u5efa\u7684 AO \u54c8\u5bc6\u987f\u91cf\u4e0a\u8bad\u7ec3\u7684\u795e\u7ecf\u7f51\u7edc\u80fd\u591f\u7ed9\u51fa\u975e\u5e38\u51c6\u786e\u7684\u9884\u6d4b\uff0c\u8bef\u5dee\u4ec5\u4e3a\u51e0\u6beb\u7535\u5b50\u4f0f\u3002<\/p>\n<p>\u6b64\u5916\uff0c\u5f53\u4f7f\u7528\u4ece PW DFT \u8f93\u51fa\u91cd\u5efa\u7684 AO \u6c49\u5bc6\u5c14\u987f\u91cf\u8bad\u7ec3\u795e\u7ecf\u7f51\u7edc\u65f6\uff0c\u9884\u6d4b\u7684\u80fd\u5e26\u7ed3\u6784\uff08\u56fe 1d \u4e2d\u7684 PW-NN\uff09\u4e0e Lucignano \u7b49\u4eba\u7684 PW DFT \u7ed3\u679c\u76f8\u6bd4\uff0c\u4e0e\u4f7f\u7528 AO DFT \u8ba1\u7b97\u7684\u6c49\u5bc6\u5c14\u987f\u91cf\uff08\u56fe 1d \u4e2d\u7684 AO-NN\uff09\u8bad\u7ec3\u795e\u7ecf\u7f51\u7edc\u7684\u60c5\u51b5\u76f8\u6bd4\uff0c\u5177\u6709\u66f4\u597d\u7684\u4e00\u81f4\u6027\u3002<\/p>\n<p>\u8fd9\u8868\u660e\u4e0e PW DFT \u63a5\u53e3\u7684\u6df1\u5ea6\u5b66\u4e60\u6c49\u5bc6\u5c14\u987f\u91cf\u786e\u5b9e\u53ef\u4ee5\u7ed9\u51fa\u66f4\u9ad8\u7cbe\u5ea6\u7684\u7ed3\u679c\u3002\u8fd9\u79cd\u9ad8\u7cbe\u5ea6\u4e0e PW \u65b9\u6cd5\u7684\u7075\u6d3b\u6027\u548c\u5e7f\u6cdb\u9002\u7528\u6027\u76f8\u7ed3\u5408\uff0c\u5c06\u5927\u5927\u589e\u5f3a\u6df1\u5ea6\u5b66\u4e60\u4ece\u5934\u8ba1\u7b97\u7684\u80fd\u529b\uff0c\u5e76\u5c06\u5bf9\u672a\u6765\u7684\u7814\u7a76\u5927\u6709\u88e8\u76ca\u3002<\/p>\n<h2><span class=\"ez-toc-section\" id=\"%E5%BA%94%E7%94%A8%E4%BA%8E%E5%8F%8C%E5%B1%82_MoS2\"><\/span><strong>\u5e94\u7528\u4e8e\u53cc\u5c42 MoS2<\/strong><span class=\"ez-toc-section-end\"><\/span><\/h2>\n<p>\u63a5\u4e0b\u6765\uff0c\u5728\u53cc\u5c42 MoS2\u00a0\u7cfb\u7edf\u7814\u7a76\u4e2d\u6bd4\u8f83\u4e86\u4e09\u79cd\u65b9\u6cd5\u3002\u9996\u5148\uff0c\u7814\u7a76\u4eba\u5458\u5728\u7531\u516d\u4e2a\u539f\u5b50\u7ec4\u6210\u7684 AB \u5806\u53e0\u53cc\u5c42\u6676\u80de\u4e0a\u6d4b\u8bd5\u4e86\u91cd\u6784\u65b9\u6cd5\uff0c\u4ece\u91cd\u6784\u7684 AO \u54c8\u5bc6\u987f\u91cf\u83b7\u5f97\u7684\u80fd\u5e26\u7ed3\u6784\u4e0e PW DFT 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