\u57f9\u8bad\u5185\u5bb9<\/p>\n
\u7b2c\u4e00\u8bb2 \u7ed3\u6784\u641c\u7d22\u6982\u8ff0\u2014\u2014\u57fa\u672c\u80cc\u666f\u3001\u65b9\u6cd5\u548c\u8f6f\u4ef6<\/p>\n
\u7b2c\u4e8c\u8bb2 CALYPSO\u548cUSPEX\u7684\u5b89\u88c5\u65b9\u6cd5<\/p>\n
\u7b2c\u4e09\u8bb2 \u4e8c\u7ef4\u6750\u6599\u7ed3\u6784\u641c\u7d22\u7684\u5b9e\u4f8b\u2014\u2014\u4ee5BN\u641c\u7d22\u4e3a\u4f8b<\/p>\n
\u7b2c\u56db\u8bb2 \u7cbe\u7ec6\u4f18\u5316\u4e0e\u7ed3\u679c\u5206\u6790\u2014\u2014\u7a33\u5b9a\u6027\u5224\u5b9a\u4e0e\u7535\u5b50\u7ed3\u6784\u8ba1\u7b97<\/p>\n
\u7b2c\u4e94\u8bb2 \u8bfe\u9898\u9009\u62e9\u4e0e\u76ee\u524d\u7ed3\u6784\u641c\u7d22\u5b58\u5728\u7684\u6311\u6218<\/p>\n
\u57f9\u8bad\u8bb2\u5e08<\/p>\n
\u6613\u535a\u58eb\u4e8e2013\u5e74\u83b7\u5929\u6d25\u5e08\u8303\u5927\u5b66\u5927\u5b66\u5b66\u58eb\u5b66\u4f4d\uff0c2018\u5e74\u83b7\u5409\u6797\u5927\u5b66\u7406\u8bba\u5316\u5b66\u7814\u7a76\u6240\u535a\u58eb\u5b66\u4f4d\u3002\u968f\u540e\u5728\u66f2\u961c\u5e08\u8303\u5927\u5b66\u7269\u7406\u5de5\u7a0b\u5b66\u9662\u5de5\u4f5c\u3002\u76ee\u524d\u4e3b\u8981\u4ece\u4e8b\u56fa\u4f53\u529f\u80fd\u6750\u6599\u6027\u8d28\u7684\u7b2c\u4e00\u6027\u539f\u7406\u7814\u7a76\u548c\u7ed3\u6784\u641c\u7d22\u7b97\u6cd5\u7684\u5f00\u53d1\u3002\u622a\u6b62\u4e8e2019\u5e741\u6708\uff0c\u5171\u8ba1\u53d1\u8868\u5b66\u672fSCI\u8bba\u658717\u7bc7\uff0c\u5176\u4e2d\u7b2c\u4e00\u4f5c\u8005\u8bba\u6587\u51715\u7bc7\u3002\u76f8\u5173\u5de5\u4f5c\u53d1\u8868\u5728J. Mater. Chem. A\uff0cJ. Phys. Chem. Lett.\uff0cJ. Mater. Chem. C\u7b49\u56fd\u9645\u77e5\u540d\u5b66\u672f\u671f\u520a\u4e0a\u3002\u5e76\u5f00\u53d1\u4e86qvasp\u7a0b\u5e8f\u7528\u4ee5\u8f85\u52a9\u5904\u7406VASP\u7684\u8f93\u5165\u548c\u8f93\u51fa\u6587\u4ef6\u3002<\/p>\n
\u6613\u535a\u58eb\u4e8e2019\u5e746\u6708\u62c5\u4efb\u6750\u6599\u4eba\u7ebf\u4e0b\u57f9\u8bad\u8bb2\u5e08\uff0c\u8bb2\u8ff0vasp\u57fa\u7840\u4f7f\u7528\u3002<\/p>\n
\u65f6\u95f4\u5b89\u6392<\/p>\n
2019\u5e748\u67083\u65e59\uff1a30-12\uff1a00\uff1b13\uff1a00-16\uff1a00<\/p>\n
8\u67084\u65e5<\/strong><\/p>\n \u57f9\u8bad\u5185\u5bb9<\/p>\n \u7b2c\u4e00\u8282 \u8868\u9762\u7406\u8bba\u8ba1\u7b97\u7684\u57fa\u7840 \u57f9\u8bad\u8bb2\u5e08<\/p>\n \u8bb8\u535a\u58eb\uff0c\u5317\u4eac\u67d0\u8457\u540d\u5927\u5b66\u535a\u58eb\uff0c\u62e5\u67095\u5e74\u4ee5\u4e0a\u5229\u7528Pwscf\u8fdb\u884c\u7814\u7a76\u7684\u7ecf\u9a8c\uff0c\u5229\u7528Pwscf\u5728\u56fd\u9645\u671f\u520a\u53d1\u8868\u8fc7\u591a\u7bc7\u9ad8\u6c34\u5e73\u8bba\u6587\uff0c\u4e14\u62e5\u6709\u8bb2\u6388\u7ecf\u9a8c\uff0c2018\u5e74\u5e95\u6210\u4e3a\u6750\u6599\u4eba\u8ba1\u7b97\u79d1\u6280\u987e\u95ee\u3002<\/p>\n \u8bb8\u535a\u58eb\u5df2\u5728\u6750\u6599\u4ebaAPP\u5185\u5f00\u8bbe\u8fc7\u4e00\u95e8\u8bfe\u7a0b\u00a0<\/p>\n \u65f6\u95f4\u5b89\u6392<\/p>\n 2019\u5e748\u67084\u65e59\uff1a30-12\uff1a00\uff1b13\uff1a00-17\uff1a00<\/p>\n \u7ebf\u4e0b\u5c0f\u73ed<\/strong><\/p>\n \u7814\u8ba8\u4f1a\u5c06\u5728\u6750\u6599\u4eba\u4e13\u9898\u7814\u8ba8\u6559\u5ba4\u4e3e\u884c\uff0c\u7814\u8ba8\u4f1a\u540d\u989d\u4ec5\u965012\u4f4d\uff0c\u62a5\u5b8c\u5373\u6b62\u3002<\/p>\n \u57f9\u8bad\u5730\u70b9\uff1a\u5317\u4eac\u5e02\u6d77\u6dc0\u533a\u6bdb\u7eba\u8def11\u53f7\u9662\u897f\u697c206\u5ba4<\/p>\n \u4ef7\u683c\uff1a699\u5143<\/p>\n \u6ce81\uff1a\u672c\u6b21\u57f9\u8bad\u53ef\u5f00\u5177\u53d1\u7968\uff0c\u5e76\u6839\u636e\u9700\u8981\u63d0\u4f9b\u4f1a\u8bae\u9080\u8bf7\u51fd\u6216\u57f9\u8bad\u9080\u8bf7\u51fd\u3002<\/p>\n \u6ce82\uff1a\u672c\u6b21\u57f9\u8bad\u8d39\u7528\u4e0d\u5305\u542b\u4f4f\u5bbf\u53ca\u4ea4\u901a\u8d39\uff0c\u4f46\u63d0\u4f9b\u4e00\u987f\u5348\u9910\u3002<\/p>\n \u6ce83\uff1a\u56e0\u540d\u989d\u9650\u5236\uff0c\u5982\u6210\u529f\u4ed8\u6b3e\u800c\u672a\u53c2\u52a0\u57f9\u8bad\u7684\u540c\u5b66\uff0c\u6055\u4e0d\u9000\u6b3e\uff0c\u8bf7\u8c28\u614e\u62a5\u540d\u3002<\/p>\n \u7f34\u8d39\u65b9\u5f0f\uff1a\u652f\u4ed8\u5b9d\u8f6c\u8d26\u81f3\u516c\u53f8\u4f01\u4e1a\u652f\u4ed8\u5b9d\uff08\u8bf7\u8054\u7cfb\u5fae\u4fe1\u53f7maxw89\u7d22\u53d6\u8d26\u53f7\uff09\u6216\u6750\u6599\u4ebaAPP\u5185\u8d2d\u4e70\u6280\u672f\u89e3\u51b3\u65b9\u6848\u3002<\/p>\n \u7ebf\u4e0a\u76f4\u64ad<\/strong><\/p>\n \u540c\u5b66\u4eec\u53ef\u4ee5\u524d\u5f80\u6750\u6599\u4ebaAPP\u5185\u641c\u7d22\u201c\u8868\u9762\u6027\u80fd\u201d\u6216\u8005\u201c\u7ed3\u6784\u641c\u7d22\u201d\u8d2d\u4e70\u8be5\u8bfe\u7a0b\uff0c\u5728\u5f00\u8bfe\u65f6\u8fdb\u5165\u89c2\u770b\u5e76\u53c2\u4e0e\u4e92\u52a8<\/p>\n \u4ef7\u683c\uff1a199\u5143<\/p>\n \u6ce8\uff1a\u672c\u6b21\u57f9\u8bad\u53ef\u5f00\u5177\u53d1\u7968<\/p>\n \u62a5\u540d\u54a8\u8be2<\/strong><\/p>\n \u8bf7\u6dfb\u52a0\u5ba2\u670d\u5fae\u4fe1maxw89\u3002<\/p>\n \u81ea2019\u5e748\u6708\u8d77\uff0c\u6750\u6599\u4eba\u63a8\u51fa\u65b0\u7684\u6388\u8bfe\u5f62\u5f0f\uff0c\u642d\u5efa\u4e86\u4e00\u4e2a\u5c0f\u578b\u57f9\u8bad\u6559\u5ba4\uff0c\u5f00\u5c55\u7ebf\u4e0b\u5c0f\u73ed+\u7ebf\u4e0a\u76f4\u64ad\u8bfe\u7a0b\u30028\u67083\u65e5\u30018\u67084\u65e5\u5404\u6709\u4e00\u573a\uff0c\u5206\u522b\u5982\u4e0b 8\u67083\u65e5 \u57f9\u8bad\u5185\u5bb9 \u7b2c\u4e00\u8bb2…<\/p>\n","protected":false},"author":2,"featured_media":181109,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[45],"tags":[],"class_list":["post-181108","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-huodong"],"_links":{"self":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/181108"}],"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\/2"}],"replies":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=181108"}],"version-history":[{"count":3,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/181108\/revisions"}],"predecessor-version":[{"id":181113,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/181108\/revisions\/181113"}],"wp:featuredmedia":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/media\/181109"}],"wp:attachment":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=181108"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=181108"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=181108"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}
\n 1\u3001\u6676\u4f53\u3001\u6676\u9762\u7684\u57fa\u7840\u77e5\u8bc6
\n 2\u3001\u8868\u9762\u57fa\u7840\u77e5\u8bc6\uff0c\u8868\u9762\u5f1b\u8c6b\uff0c\u8868\u9762\u91cd\u6784\u4ee5\u53ca\u8868\u9762\u7f3a\u9677
\n \u7b2c\u4e8c\u8282 \u8868\u9762\u7ed3\u6784\u5efa\u6a21
\n 1\u3001\u6676\u4f53\u7ed3\u6784\u7684\u83b7\u53d6\u6765\u6e90
\n \u539f\u59cb\u6676\u4f53\u7ed3\u6784\u7684\u83b7\u53d6
\n 2\u3001\u5355\u70b9\u80fd\u8ba1\u7b97 \uff1a\u52bf\u80fd\u9762\uff0c\u5355\u70b9\u80fd\u3001\u7ed3\u6784\u4f18\u5316\u3001\uff0c\u8fc7\u6e21\u6001\uff0c\u7535\u5b50\u6b65\u3001\u79bb\u5b50\u6b65\uff0c\u76f8\u5bf9\u80fd\u91cf\u3001\u7edd\u5bf9\u80fd\u91cf\u7b49\u6982\u5ff5\u4ee5\u53ca\u8f93\u5165\u6587\u4ef6\u8be6\u7ec6\u89e3\u8bfb
\n 3\u3001\u7ed3\u6784\u5efa\u6a21
\n \u91d1\u5c5e\u8868\u9762\uff08\u7eaf\u91d1\u5c5e\u3001\u5408\u91d1\uff09
\n \u4e8c\u7ef4\u6750\u6599
\n \u6c27\u5316\u7269\/\u786b\u5316\u7269\u8868\u9762
\n \u5f02\u8d28\u7ed3\u590d\u5408\u4f53\u7cfb
\n \u7b2c\u4e09\u8282 \u8ba1\u7b97\u524d\u7684\u6536\u655b\u6027\u6d4b\u8bd5
\n 1\u3001\u7ed3\u6784\u6587\u4ef6\u7684\u751f\u6210\u53ca\u5bfc\u5165
\n 2\u3001\u8ba1\u7b97\u7cbe\u5ea6\u53c2\u6570\u7684\u6d4b\u8bd5
\n \u8d5d\u52bf\u3001\u622a\u65ad\u80fd\u3001 k\u70b9\u3001\u6676\u80de\u4f18\u5316\u7b49
\n 3\u3001\u5468\u671f\u6027\u8fb9\u754c\u6761\u4ef6
\n 4\u3001\u7ed3\u6784\u53c2\u6570\u7684\u6d4b\u8bd5
\n \u771f\u7a7a\u5c42\u539a\u5ea6\uff0c\u5c42\u6570\uff0c\u8868\u9762\u6a21\u578b\u9762\u79ef\u6216\u6d3b\u6027\u4f4d\u70b9\u8986\u76d6\u5ea6
\n \u7b2c\u56db\u8282 \u8868\u9762\u672c\u5f81\u6027\u8d28\u7684\u8ba1\u7b97
\n 1\u3001\u89c4\u6574\u8868\u9762\uff1a\u8868\u9762\u80fd\u8ba1\u7b97
\n 2\u3001\u7f3a\u9677\u8868\u9762\uff1a\u7a7a\u4f4d\u5f62\u6210\u80fd\u8ba1\u7b97
\n 3\u3001\u8868\u9762\u91cd\u6784\u6216\u504f\u6790\uff1a\u504f\u6790\u80fd\u8ba1\u7b97
\n 4\u3001\u9759\u7535\u52bf\u548c\u529f\u51fd\u6570\u7684\u8ba1\u7b97
\n \u7b2c\u4e94\u8282 \u8868\u9762\u5438\u9644
\n 1\u3001\u5438\u9644\u80fd\u8ba1\u7b97
\n 2\u3001\u5438\u9644\u7269\u8986\u76d6\u5ea6\u5bf9\u5438\u9644\u80fd\u7684\u5f71\u54cd
\n 3\u3001\u6c42\u89e3\u7279\u5b9a\u73af\u5883\u4e0b\u5438\u9644\u7269\u8986\u76d6\u5ea6\u3002
\n \u7b2c\u516d\u8282 \u8868\u9762\u7535\u8377\u6027\u8d28\u00a0
\n 1\u3001Lowdin\u7535\u8377\u5206\u5e03\uff0c\u81ea\u65cb\u7535\u8377\u5bc6\u5ea6\uff0c\u5dee\u5206\u7535\u8377\u5bc6\u5ea6\uff0c\u7535\u5b50\u5c40\u57df\u51fd\u6570
\n 2\u3001\u7535\u5b50\u6001\u5bc6\u5ea6\uff0c\u5206\u6ce2\u6001\u5bc6\u5ea6\u7684\u8ba1\u7b97\u4e0e\u5206\u6790\u3002
\n \u7b2c\u4e03\u8282 \u8868\u9762\u4e0a\u7684\u7269\u7406\u5316\u5b66\u8fc7\u7a0b
\n 1\u3001\u8fc7\u6e21\u6001\u7406\u8bba\u3002
\n 2\u3001Dimer\u3001NEB\u3001CI-NEB \u65b9\u6cd5\u7684\u4f7f\u7528\u3002
\n 3\u3001\u6848\u4f8b\u5b66\u4e60\uff1a\u6c14\u6001\u6c22\u5206\u5b50\u7684\u65ad\u88c2\uff1b\u5c0f\u5206\u5b50\u5728\u8868\u9762\u6269\u6563\uff1b\u5c0f\u5206\u5b50\u7684\u5438\u9644\u8fc7\u7a0b
\n 4\u3001\u5409\u5e03\u65af\u81ea\u7531\u80fd\u7684\u8ba1\u7b97\u8fc7\u7a0b
\n 5\u3001\u53cd\u5e94\u52a8\u529b\u5b66\u7b80\u4ecb\u4e0e\u53cd\u5e94\u8fc7\u7a0b\u901f\u7387\u7684\u8ba1\u7b97\u6d41\u7a0b\u3002
\n \u8ba1\u7b97\u914d\u5206\u51fd\u6570\u6821\u6b63\u53cd\u5e94\u901f\u7387\u5e38\u6570
\n \u7b2c\u516b\u8282 \u5e38\u89c1\u95ee\u9898\u7684\u89e3\u7b54<\/p>\n![\"\"](\"http:\/\/dn.cailiaoniu.com\/2018\/06\/20180726110154.jpg\")
<\/p>\n","protected":false},"excerpt":{"rendered":"