{"id":246393,"date":"2023-02-05T06:00:53","date_gmt":"2023-02-04T22:00:53","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=246393"},"modified":"2023-02-03T11:32:26","modified_gmt":"2023-02-03T03:32:26","slug":"physical-review-b%ef%bc%9a%e8%b6%85%e8%b6%8a%e5%af%86%e5%ba%a6%e6%b3%9b%e5%87%bd%e7%90%86%e8%ae%ba%e7%9a%84%e6%9c%ba%e5%99%a8%e5%ad%a6%e4%b9%a0%e5%8a%9b%e5%9c%ba","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=246393","title":{"rendered":"PHYSICAL REVIEW B\uff1a\u8d85\u8d8a\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7684\u673a\u5668\u5b66\u4e60\u529b\u573a"},"content":{"rendered":"<p><strong>\u4e00\u3001\u3010\u5bfc\u8bfb\u3011<\/strong><\/p>\n<p>\u57fa\u4e8e\u673a\u5668\u5b66\u4e60\u7684\u56de\u5f52\u6280\u672f\u5df2\u7ecf\u6210\u4e3a\u6784\u5efa\u6750\u6599\u5efa\u6a21\u548c\u6a21\u62df\u7684\u7cbe\u786e\u539f\u5b50\u95f4\u52bf\u7684\u91cd\u8981\u5de5\u5177\u3002\u673a\u5668\u5b66\u4e60\u529b\u573a\uff08MLFFs\uff09\u8d8a\u6765\u8d8a\u591a\u5730\u7528\u4e8e\u52a0\u901f\u8bb8\u591a\u6750\u6599\u7279\u6027\u7684\u7b2c\u4e00\u539f\u7406\u6a21\u62df\u3002\u7136\u800c\uff0cMLFFs\u901a\u5e38\u662f\u901a\u8fc7\u62df\u5408\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u8ba1\u7b97\u5f97\u51fa\u7684\u80fd\u91cf\u3001\u529b\u548c\u5e94\u529b\u5f20\u91cf\u6765\u6784\u5efa\u7684\uff0c\u56e0\u6b64\u6240\u5f97MLFFs\u7684\u7cbe\u5ea6\u5728\u5f88\u5927\u7a0b\u5ea6\u4e0a\u53d7\u5230DFT\u7684\u9650\u5236\u3002\u82e5DFT\u4e0d\u51c6\u786e\u5c31\u4f1a\u5bfc\u81f4MLFFs\u5931\u8d25\uff0c\u5982\u5728\u8fdc\u7a0b\u7535\u5b50\u76f8\u5173\u6548\u5e94\u53d1\u6325\u91cd\u8981\u4f5c\u7528\u7684\u7cfb\u7edf\u4e2d\u3002\u6240\u4ee5\u5f00\u53d1\u4e0d\u4f9d\u8d56\u4e8eDFT\u7684MLFF\u662f\u975e\u5e38\u6709\u5fc5\u8981\u7684\u3002<\/p>\n<p><strong>\u4e8c\u3001\u3010\u6210\u679c\u63a0\u5f71\u3011<\/strong><\/p>\n<p>\u8fd1\u65e5\uff0c<strong>\u5965\u5730\u5229<\/strong><strong>VASP<\/strong><strong>\u8f6f\u4ef6\u6709\u9650\u516c\u53f8\u5218\u57f9\u6d9b\u535a\u58eb<\/strong>\u63d0\u51fa\u4e86\u4e00\u79cd\u751f\u6210\u5177\u6709\u8d85\u8d8aDFT\u7cbe\u5ea6\u7684MLFF\u7684\u65b9\u6cd5\uff0c\u8be5\u65b9\u6cd5\u7ed3\u5408\u4e86\u9ad8\u6548\u7684\u52a8\u6001\u4e3b\u52a8\u5b66\u4e60\u65b9\u6cd5\u548c\u673a\u5668\u5b66\u4e60\u3002\u4f7f\u7528\u6b64\u65b9\u6cd5\uff0c\u57fa\u4e8e\u65e0\u89c4\u76f8\u4f4d\u8fd1\u4f3c\uff08RPA\uff09\u751f\u6210\u6c27\u5316\u9506\u7684MLFF\u3002\u5177\u4f53\u5730\uff0c\u5728\u57fa\u4e8eDFT\u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u8fc7\u7a0b\u4e2d\uff0c\u901a\u8fc7\u53e6\u4e00\u4e2a\u57fa\u4e8eRPA\u548cDFT\u8ba1\u7b97\u7684\u80fd\u91cf\u3001\u529b\u548c\u5e94\u529b\u5f20\u91cf\u4e4b\u95f4\u7684\u5dee\u5f02\u8fdb\u884c\u8bad\u7ec3\u7684MLFF\u6765\u6821\u52a8\u6001\u5b66\u4e60\u4e2d\u8bad\u7ec3\u7684MLF\u3002\u7814\u7a76\u8868\u660e\uff0c\u7531\u4e8e\u8fd9\u4e9b\u5dee\u5f02\u7684\u76f8\u5bf9\u5e73\u6ed1\u6027\uff0c\u663e\u8457\u964d\u4f4e\u4e86\u8ba1\u7b97\u6210\u672c\uff0c\u5e76\u5141\u8bb8\u751f\u6210\u5b8c\u5168\u80fd\u591f\u91cd\u73b0\u8d85\u8d8aDFT\u7684\u9ad8\u7ea7\u91cf\u5b50\u529b\u5b66\u8ba1\u7b97\u7684MLFF\u3002\u968f\u540e\u9a8c\u8bc1\u4e86\u8be5\u65b9\u6cd5\uff0c\u5e76\u8bc1\u660e\u4e86\u5176\u5728\u7814\u7a76ZrO<sub>2<\/sub>\u76f8\u53d8\u65b9\u9762\u7684\u6210\u529f\u3002\u7814\u7a76\u6210\u679c\u4ee5\u9898\u4e3a\u201c<strong>Phase transitions of zirconia: Machine-learned force fields beyond density functional theory<\/strong>\u201d \u53d1\u8868\u5728\u77e5\u540d\u671f\u520a<strong><em>PHYSICAL REVIEW B<\/em><\/strong>\u4e0a\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-246394\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/0-12.png\" alt=\"\" width=\"600\" height=\"147\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/0-12.png 600w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/0-12-300x74.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p><strong>\u4e09\u3001\u3010\u6838\u5fc3\u521b\u65b0\u70b9\u3011<\/strong><\/p>\n<p>\u7ed3\u5408\u4e86\u9ad8\u6548\u7684\u52a8\u6001\u4e3b\u52a8\u5b66\u4e60\u65b9\u6cd5\u548c\u673a\u5668\u5b66\u4e60\uff0c\u63d0\u51fa\u4e86\u4e00\u79cd\u751f\u6210\u5177\u6709\u8d85\u8d8aDFT\u7cbe\u5ea6\u7684MLFF\u7684\u65b9\u6cd5\u3002\u8be5\u65b9\u6cd5\u663e\u8457\u964d\u4f4e\u4e86\u8ba1\u7b97\u6210\u672c\uff0c\u5e76\u5728\u7814\u7a76ZrO<sub>2<\/sub>\u76f8\u53d8\u65b9\u9762\u7684\u53d6\u5f97\u6210\u529f\u3002<\/p>\n<p><strong>\u56db\u3001\u3010\u8bba\u6587\u63a0\u5f71\u3011<\/strong><\/p>\n<p><strong>\u00a0<img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-246395\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/1-26.png\" alt=\"\" width=\"600\" height=\"447\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/1-26.png 600w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/1-26-300x224.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/strong><\/p>\n<p><strong>\u56fe<\/strong><strong>1<\/strong><strong>\u3001\u5de5\u4f5c\u6d41\u7a0b\u793a\u610f\u56fe<\/strong><strong> \u00a92022 APS<\/strong><\/p>\n<p>\u901a\u8fc7\u25b3-ML\u65b9\u6cd5\u6784\u5efa\u57fa\u4e8eMLFF\u7684\u9ad8\u7ea7QM\u8ba1\u7b97\u7684\u5de5\u4f5c\u6d41\u7a0b\u793a\u610f\u56fe\u3002<\/p>\n<p>&nbsp;<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-246396\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/2-26.png\" alt=\"\" width=\"600\" height=\"204\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/2-26.png 600w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/2-26-300x102.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p><strong>\u56fe\u4e8c\u3001\u58f0\u5b50\u6563\u5c04<\/strong><strong> \u00a92022 APS<\/strong><\/p>\n<p>MLFF-RPA\u9884\u6d4b\u76840 K\u4e0bZrO<sub>2<\/sub>\uff08a\uff09\u5355\u659c\u6676\u7cfb\u3001\uff08b\uff09\u56db\u65b9\u6676\u7cfb\u548c\uff08c\uff09\u7acb\u65b9\u6676\u7cfb\u7684\u58f0\u5b50\u6563\u5c04\u3002<\/p>\n<p>&nbsp;<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-246397\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/3-25.png\" alt=\"\" width=\"600\" height=\"202\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/3-25.png 600w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/3-25-300x101.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p><strong>\u56fe\u4e09\u3001<\/strong><strong>ZrO<sub>2<\/sub><\/strong><strong>\u76f8\u53d8\u7684<\/strong><strong>MD<\/strong><strong>\u6a21\u62df\u548c\u70ed\u529b\u5b66\u79ef\u5206<\/strong><strong> \u00a92022 APS<\/strong><\/p>\n<p>\uff08a, d\uff09\u52a0\u70ed\u6a21\u62df\u671f\u95f4\uff08\u52a0\u70ed\u901f\u73870.5 K\/ps\uff09\uff0c\u5355\u4f4d\u6676\u80de\u4f53\u79ef\u968f\u6e29\u5ea6\u7684\u53d8\u5316\u3002\u8be5\u6a21\u62df\u53e0\u52a0\u4e86\u4ece<em>m<\/em>-ZrO<sub>2<\/sub>\u6216<em>t<\/em>-ZrO<sub>2<\/sub>\u76f8\u5f00\u59cb\u7684\u56fa\u5b9a\u6e29\u5ea6\u4e0b\u7684MD\u6a21\u62df\u3002<\/p>\n<p>\uff08b, e\uff09\u56db\u65b9\u6676\u7cfb\u548c\u5355\u659c\u6676\u7cfb\u4e4b\u95f4\u7684\u81ea\u7531\u80fd\u5dee<em>\u25b3<\/em><em>G<sub>t-m<\/sub><\/em>\u4e0e\u6e29\u5ea6\u7684\u51fd\u6570\u5173\u7cfb\u3002<\/p>\n<p>\uff08c, f\uff09\u56db\u65b9\u6676\u7cfb\u5230\u7acb\u65b9\u6676\u7cfb\u7684\u4e8c\u9636\u8f6c\u53d8\u3002<\/p>\n<p><strong>\u4e94\u3001\u3010\u524d\u666f\u5c55\u671b\u3011<\/strong><\/p>\n<p>\u672c\u6587\u5c55\u793a\u4e86\u57fa\u4e8e\u7b2c\u4e00\u539f\u7406\u7684\u6750\u6599\u6027\u80fd\u9884\u6d4b\u7684\u91cd\u5927\u98de\u8dc3\u3002\u4f7f\u7528\u673a\u5668\u5b66\u4e60\u529b\u573a\uff0c\u53ef\u4ee5\u5e38\u89c4\u5730\u9884\u6d4b\u6709\u9650\u6e29\u5ea6\u6750\u6599\u7684\u6027\u80fd\uff0cDFT\u7cbe\u5ea6\u4ec5\u4e3a\u4f7f\u7528\u6807\u51c6DFT\u8ba1\u7b97\u6240\u9700\u7684\u8ba1\u7b97\u6210\u672c\u7684\u4e00\u5c0f\u90e8\u5206\u3002\u76ee\u524d\u7684\u7814\u7a76\u8868\u660e\uff0c\u8fd9\u4e00\u98de\u8dc3\u4e5f\u9002\u7528\u4e8e\u9ad8\u7cbe\u5ea6\u7684\u591a\u4f53\u6280\u672f\u3002\u5c06\u5b83\u4eec\u4e0e\u673a\u5668\u5b66\u4e60\u7684\u529b\u573a\u76f8\u7ed3\u5408\uff0c\u5e26\u6765\u4e86\u5353\u8d8a\u7684\u51c6\u786e\u6027\u548c\u901f\u5ea6\uff0c\u4e3a\u6750\u6599\u6027\u80fd\u9884\u6d4b\u7684\u9ec4\u91d1\u65f6\u4ee3\u5960\u5b9a\u4e86\u57fa\u7840\u3002<\/p>\n<p>\u6587\u732e\u94fe\u63a5\uff1a<a href=\"https:\/\/journals.aps.org\/prb\/abstract\/10.1103\/PhysRevB.105.L060102\" target=\"_blank\" rel=\"noopener\">Phase transitions of zirconia: Machine-learned force fields beyond density functional theory<\/a> (<em>Physical Review B, <\/em><strong>2022<\/strong>, <em>105<\/em>, L060102)<\/p>\n<p>\u672c\u6587\u7531\u8d5b\u6069\u65af\u4f9b\u7a3f\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u4e00\u3001\u3010\u5bfc\u8bfb\u3011 \u57fa\u4e8e\u673a\u5668\u5b66\u4e60\u7684\u56de\u5f52\u6280\u672f\u5df2\u7ecf\u6210\u4e3a\u6784\u5efa\u6750\u6599\u5efa\u6a21\u548c\u6a21\u62df\u7684\u7cbe\u786e\u539f\u5b50\u95f4\u52bf\u7684\u91cd\u8981\u5de5\u5177\u3002\u673a\u5668\u5b66\u4e60\u529b\u573a\uff08MLFFs\uff09\u8d8a\u6765\u8d8a\u591a\u5730\u7528\u4e8e\u52a0\u901f\u8bb8\u591a\u6750\u6599\u7279\u6027\u7684\u7b2c\u4e00\u539f\u7406\u6a21\u62df\u3002&#8230;<\/p>\n","protected":false},"author":36791,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[2],"tags":[],"class_list":["post-246393","post","type-post","status-publish","format-standard","hentry","category-keji"],"_links":{"self":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/246393"}],"collection":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/users\/36791"}],"replies":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=246393"}],"version-history":[{"count":1,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/246393\/revisions"}],"predecessor-version":[{"id":246398,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/246393\/revisions\/246398"}],"wp:attachment":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=246393"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=246393"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=246393"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}