{"id":164689,"date":"2019-01-18T06:30:40","date_gmt":"2019-01-17T22:30:40","guid":{"rendered":"\/\/m.iemloyee.com\/?p=164689"},"modified":"2019-01-17T15:20:17","modified_gmt":"2019-01-17T07:20:17","slug":"michele-parrinello%e8%bf%91%e6%9c%9fprl%ef%bc%9a%e6%b7%b1%e5%ba%a6%e5%ad%a6%e4%b9%a0metad%e6%96%b9%e6%b3%95%e7%a0%94%e7%a9%b6%e7%a1%85%e7%9a%84%e6%b6%b2%e6%80%81%e7%bb%93%e6%9e%84%e5%92%8c%e6%99%b6","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=164689","title":{"rendered":"Michele Parrinello\u8fd1\u671fPRL\uff1a\u6df1\u5ea6\u5b66\u4e60MetaD\u65b9\u6cd5\u7814\u7a76\u7845\u7684\u6db2\u6001\u7ed3\u6784\u548c\u6676\u4f53\u5f62\u6838"},"content":{"rendered":"<p>\u3010\u5f15\u8a00\u3011<\/p>\n<p>\u7845\u662f\u4e00\u79cd\u5728\u57fa\u7840\u7814\u7a76\u548c\u5de5\u4e1a\u5e94\u7528\u4e2d\u90fd\u5f88\u91cd\u8981\u7684\u5143\u7d20\uff0c\u56fa\u6001\u7845\u662f\u56db\u4ef7\u7684\u534a\u5bfc\u4f53\uff0c\u800c\u7531\u4e8e\u5171\u4ef7\u952e\u7684\u5b58\u5728\uff0c\u5728\u7ed3\u6784\u677e\u6563\u6392\u5e03\u7684\u65f6\u5019\u4f1a\u5f62\u6210\u91d1\u5c5e\u6db2\u4f53\uff0c\u8fd9\u79cd\u5171\u4ef7\u952e\u548c\u91d1\u5c5e\u952e\u76f8\u4e92\u7ade\u4e89\u7684\u884c\u4e3a\u5f88\u96be\u7528\u6709\u6548\u7684\u52bf\u51fd\u6570\u6765\u6a21\u62df\uff0c\u56e0\u6b64\u7814\u7a76\u7845\u7684\u7ed3\u6676\u8fc7\u7a0b\u4ecd\u662f\u4e00\u4e2a\u6781\u5177\u6311\u6218\u6027\u7684\u8bfe\u9898\u3002<em>ab initio<\/em>\u5206\u5b50\u52a8\u529b\u5b66\u65b9\u6cd5\u63d0\u51fa\u4e4b\u521d\uff0c Car-Parrinello\u65b9\u6cd5\u7684\u53d1\u5c55\u6709\u52a9\u4e8e\u6df1\u5165\u7814\u7a76\u7194\u5316\u673a\u5236\uff0c\u53ef\u4ee5\u8868\u793a\u6db2\u4f53\u662f\u5982\u4f55\u8fdb\u884c\u6210\u952e\u548c\u65ad\u952e\u4ece\u800c\u5f15\u53d1\u5f02\u5e38\u884c\u4e3a\u3002\u6b64\u540e\uff0c\u5f88\u591a\u7814\u7a76\u90fd\u662f\u9488\u5bf9\u56fa\u6001\u548c\u6db2\u6001\u7845\u7684\u6027\u8d28\u5c55\u5f00\u7684\u3002\u4ece\u7b2c\u4e00\u6027\u539f\u7406\u89d2\u5ea6\u51fa\u53d1\u63cf\u8ff0\u7845\u7684\u7ed3\u6676\u884c\u4e3a\u4ecd\u7136\u662f\u4e00\u4e2a\u91cd\u8981\u6311\u6218\u3002<\/p>\n<p>\u3010\u6210\u679c\u7b80\u4ecb\u3011<\/p>\n<p>\u8fd1\u65e5\uff0c<strong>\u745e\u58eb\u82cf\u9ece\u4e16\u8054\u90a6\u7406\u5de5\u5b66\u9662\uff08<\/strong><strong>ETH Z\u00fcrich<\/strong><strong>\uff09\u3001\u65b0\u6750\u6599\u8ba1\u7b97\u8bbe\u8ba1\u7814\u53d1\u56fd\u5bb6\u4e2d\u5fc3<\/strong>\u7684<strong>Michele Parrinello<\/strong><strong>\u6559\u6388\uff08\u901a\u8baf\u4f5c\u8005\uff09<\/strong>\u5728<strong>Physical Review Letters<\/strong>\u4e0a\u53d1\u8868\u6700\u65b0\u7814\u7a76\u6210\u679c\u201c<strong>Silicon Liquid Structure and Crystal Nucleation from <em>Ab Initio <\/em>Deep Metadynamics<\/strong>\u201d\u3002\u5f62\u6838\u662f\u5c0f\u6982\u7387\u4e8b\u4ef6\uff0c\u65f6\u95f4\u5c3a\u5ea6\u8fdc\u5927\u4e8eab initio\u5206\u5b50\u52a8\u529b\u5b66\u53ef\u8fbe\u5230\u7684\u7a0b\u5ea6\u3002\u4e3a\u89e3\u51b3\u8fd9\u4e00\u95ee\u9898\uff0c\u4f5c\u8005\u57fa\u4e8e\u4f7f\u7528\u7ecf\u5178\u52bf\u51fd\u6570\u8fdb\u884cMetaD(metadynamics)\u6240\u751f\u6210\u7684\u4e00\u7cfb\u5217\u6570\u636e\uff0c\u8bad\u7ec3\u4e86\u4e00\u4e2a\u6df1\u5ea6\u5b66\u4e60\u7f51\u7edc\u52bf\u51fd\u6570\uff0c\u6587\u4e2d\u5bf9\u5982\u4f55\u6709\u6548\u5730\u4e3a\u611f\u5174\u8da3\u7684\u8fc7\u7a0b\u6536\u96c6\u76f8\u5173\u6570\u636e\u4f5c\u4e86\u8bf4\u660e\u3002\u4e3a\u6709\u6548\u7387\u5730\u9a71\u52a8\u7ed3\u6676\u8fc7\u7a0b\uff0c\u4f5c\u8005\u5f15\u5165\u4e86\u4e00\u79cd\u57fa\u4e8eDebye\u7ed3\u6784\u56e0\u5b50\u7684\u96c6\u4f53\u53d8\u91cf\uff0c\u4ece\u800c\u5c06\u957f\u7a0b\u5e8f\u4fe1\u606f\u7f16\u7801\u8fdb\u5c40\u57df\u53d8\u91cf\uff0c\u5c40\u57df\u53d8\u91cf\u66f4\u9002\u5408\u7528\u6765\u63cf\u8ff0\u5f62\u6838\u52a8\u529b\u5b66\u3002\u6b64\u5916\uff0c\u4e3a\u66f4\u597d\u5730\u63cf\u8ff0\u7845\u76f8\u56fe\u4e2d\u7684\u590d\u6742\u6210\u952e\u5f62\u5f0f\uff0c\u4f5c\u8005\u9009\u7528SCAN\u4ea4\u6362\u5173\u8054\u51fd\u6570\u6765\u8ba1\u7b97\u53c2\u8003\u80fd\u91cf\u503c\u3002\u6700\u540e\uff0c\u8be5\u5de5\u4f5c\u5728\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u548c\u5b9e\u9a8c\u6570\u636e\u7684\u7cbe\u5ea6\u4e0a\u91cd\u73b0\u4e86\u81ea\u7531\u80fd\u8868\u9762\u3002\u4f5c\u8005\u8fd8\u7814\u7a76\u4e86\u5f62\u6838\u8fc7\u7a0b\u7684\u65e9\u671f\u9636\u6bb5\uff0c\u63ed\u793a\u4e86\u5f62\u6838\u673a\u5236\u7684\u7279\u5f81\u3002<\/p>\n<p>\u3010\u56fe\u6587\u5bfc\u8bfb\u3011<\/p>\n<p>\u56fe1\uff1a\u6db2\u76f8\u548c\u56fa\u76f8\u7684\u5c40\u57df\u7ed3\u6784\u56e0\u5b50<em>S<\/em><em><sub>i<\/sub><\/em>(<em>q<\/em><sub>1<\/sub>)\u5206\u5e03\u3002\u5185\u63d2\u56fe\u4e3a\u622a\u65ad\u534a\u5f84\u4e3a8\u00c5\u7684Debye\u7ed3\u6784\u56e0\u5b50\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-164690\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2019\/01\/1-4.png\" alt=\"\" width=\"600\" height=\"446\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2019\/01\/1-4.png 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2019\/01\/1-4-300x223.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p>\u56fe2\uff1a\u6e29\u5ea6\u4e3a1700K\u65f6\uff0cMetaD\u6a21\u62df\u5f97\u5230\u7684\u6784\u578b\u5206\u5e03\u968f\u7ed3\u6784\u56e0\u5b50\u7b2c\u4e00\u5cf0\u5f3a\u5ea6\u53d8\u5316\u7684\u51fd\u6570\u5173\u7cfb\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-164691\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2019\/01\/2-5.png\" alt=\"\" width=\"600\" height=\"459\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2019\/01\/2-5.png 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2019\/01\/2-5-300x230.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p>\u56fe3\uff1a\u5728\u7194\u70b9\u9644\u8fd1\u7684\u4e0d\u540c\u6e29\u5ea6\u4e0b\uff0cGibbs\u81ea\u7531\u80fd\u968f\u7ed3\u6784\u56e0\u5b50\u7b2c\u4e00\u5cf0\u5f3a\u5ea6\u53d8\u5316\u7684\u51fd\u6570\u5173\u7cfb\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-164692\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2019\/01\/3-4.png\" alt=\"\" width=\"600\" height=\"452\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2019\/01\/3-4.png 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2019\/01\/3-4-300x226.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p>\u56fe4\uff1a\u4f7f\u7528DeePMD\u52bf\u51fd\u6570\u57281700K\u8fdb\u884cMetaD\u6a21\u62df\u6240\u5f97\u6700\u5927\u56e2\u7c07\u7684\u5feb\u7167\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-164693\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2019\/01\/4-4.png\" alt=\"\" width=\"600\" height=\"497\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2019\/01\/4-4.png 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2019\/01\/4-4-300x249.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p>\u3010\u5c0f\u7ed3\u3011<\/p>\n<p>\u6b64\u7bc7\u5de5\u4f5c\u4e2d\uff0c\u5448\u73b0\u4e86\u5982\u4f55\u4f7f\u7528MetaD\u8fd9\u4e00\u6709\u6548\u5de5\u5177\u6765\u9009\u53d6\u76f8\u5173\u6784\u578b\u8bad\u7ec3\u57fa\u4e8e\u795e\u7ecf\u7f51\u7edc\u7684\u52bf\u51fd\u6570\uff0c\u6765\u7814\u7a76\u5c0f\u6982\u7387\u4e8b\u4ef6\u3002\u8fd9\u4e00\u65b9\u6cd5\u53ef\u5e94\u7528\u4e8e\u51dd\u805a\u6001\u4f53\u7cfb\uff0c\u4e5f\u53ef\u7528\u4e8e\u53cd\u5e94\u4e8b\u4ef6\u548c\u751f\u7269\u7269\u7406\u7cfb\u7edf\u4e2d\uff0c\u540e\u8005\u7684\u8bad\u7ec3\u96c6\u53ef\u80fd\u66f4\u96be\u8bbe\u8ba1\uff0c\u9700\u8981\u66f4\u4e3a\u6807\u51c6\u7684\u65b9\u6cd5\u3002\u6b64\u5916\uff0c\u6587\u7ae0\u5448\u73b0\u4e86\u5982\u4f55\u5c06\u7ed3\u6784\u56e0\u5b50\u7ed9\u5b9a\u7684\u957f\u7a0b\u5e8f\u4fe1\u606f\u7f16\u7801\u8fdb\u5c40\u57df\u53d8\u91cf\uff0c\u7528\u4e8e\u6709\u6548\u7387\u5730\u9a71\u52a8\u5f62\u6838\u8fc7\u7a0b\uff0c\u8fd9\u4e3a\u7814\u7a76\u6eb6\u6db2\u4e2d\u5f62\u6838\u884c\u4e3a\u63d0\u4f9b\u4e86\u4e00\u4e2a\u6781\u5177\u6f5c\u529b\u7684\u65b9\u6848\u3002<\/p>\n<p>\u6587\u732e\u94fe\u63a5\uff1a<a href=\"https:\/\/journals.aps.org\/prl\/abstract\/10.1103\/PhysRevLett.121.265701\" target=\"_blank\" rel=\"noopener\">Silicon Liquid Structure and Crystal Nucleation from Ab Initio Deep Metadynamics<\/a>\uff08Phys. Rev. Lett.\uff0c2018\uff0cDOI\uff1a10.1103\/PhysRevLett.121.265701\uff09<\/p>\n<p>&nbsp;<\/p>\n<p>\u672c\u6587\u7531\u6750\u6599\u4eba\u8ba1\u7b97\u6750\u6599\u7ec4Isobel\u4f9b\u7a3f\uff0c\u6750\u6599\u725b\u6574\u7406\u7f16\u8f91\u3002<\/p>\n<p>\u6b22\u8fce\u5927\u5bb6\u5230\u6750\u6599\u4eba\u5ba3\u4f20\u79d1\u6280\u6210\u679c\u5e76\u5bf9\u6587\u732e\u8fdb\u884c\u6df1\u5165\u89e3\u8bfb\uff0c\u6295\u7a3f\u90ae\u7bb1tougao@cailiaoren.com\u3002<\/p>\n<p>\u6295\u7a3f\u4ee5\u53ca\u5185\u5bb9\u5408\u4f5c\u53ef\u52a0\u7f16\u8f91\u5fae\u4fe1\uff1acailiaokefu<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u3010\u5f15\u8a00\u3011 \u7845\u662f\u4e00\u79cd\u5728\u57fa\u7840\u7814\u7a76\u548c\u5de5\u4e1a\u5e94\u7528\u4e2d\u90fd\u5f88\u91cd\u8981\u7684\u5143\u7d20\uff0c\u56fa\u6001\u7845\u662f\u56db\u4ef7\u7684\u534a\u5bfc\u4f53\uff0c\u800c\u7531\u4e8e\u5171\u4ef7\u952e\u7684\u5b58\u5728\uff0c\u5728\u7ed3\u6784\u677e\u6563\u6392\u5e03\u7684\u65f6\u5019\u4f1a\u5f62\u6210\u91d1\u5c5e\u6db2\u4f53\uff0c\u8fd9\u79cd\u5171\u4ef7\u952e\u548c\u91d1\u5c5e\u952e\u76f8\u4e92\u7ade\u4e89&#8230;<\/p>\n","protected":false},"author":4765,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[215,2],"tags":[3825,3827,3826],"class_list":["post-164689","post","type-post","status-publish","format-standard","hentry","category-jiedu","category-keji","tag-metadynamics","tag-3827","tag-3826"],"_links":{"self":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/164689"}],"collection":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/users\/4765"}],"replies":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=164689"}],"version-history":[{"count":5,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/164689\/revisions"}],"predecessor-version":[{"id":165231,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/164689\/revisions\/165231"}],"wp:attachment":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=164689"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=164689"},{"taxonomy":"post_tag","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=164689"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}