{"id":113367,"date":"2017-11-24T06:30:37","date_gmt":"2017-11-23T22:30:37","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=113367"},"modified":"2017-11-22T23:34:58","modified_gmt":"2017-11-22T15:34:58","slug":"%e8%92%99%e7%89%b9%e5%8d%a1%e7%bd%97%e3%80%81%e5%8a%a8%e5%8a%9b%e5%ad%a6%e8%92%99%e7%89%b9%e5%8d%a1%e7%bd%97%e3%80%81%e5%88%86%e5%ad%90%e5%8a%a8%e5%8a%9b%e5%ad%a6%e4%b8%89%e8%80%85%e7%9a%84%e5%bc%82","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=113367","title":{"rendered":"\u8499\u7279\u5361\u7f57\u3001\u52a8\u529b\u5b66\u8499\u7279\u5361\u7f57\u3001\u5206\u5b50\u52a8\u529b\u5b66\u4e09\u8005\u7684\u5f02\u540c\u89e3\u6790"},"content":{"rendered":"<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-113436\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/Big-Difference.jpg\" alt=\"\" width=\"740\" height=\"384\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/Big-Difference.jpg 740w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/Big-Difference-300x156.jpg 300w\" sizes=\"(max-width: 740px) 100vw, 740px\" \/><\/p>\n<p>\u672c\u6587\u5148\u8ba8\u8bbaMD\u548cMetropolis MC\uff0c\u6682\u4e0d\u8ba8\u8bbaKinetic Monte Carlo 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decoding=\"async\" class=\"aligncenter size-full wp-image-113392\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/113-1.png\" alt=\"\" width=\"237\" height=\"38\" \/><br \/>\n \u8bf4\u5f97\u66f4\u76f4\u767d\u4e00\u70b9\uff0c\u4f20\u7edf\u7684MD\u548cMC\u57fa\u672c\u4e0a\u662f\u5728\u5e72\u540c\u4e00\u4ef6\u4e8b\uff1a\u7b97\u79ef\u5206\u3002\u53ea\u4e0d\u8fc7\u6700\u65e9\u7684MD\u662f\u5728\u5fae\u6b63\u5219\u7cfb\u7efc\uff08NVE\u7cfb\u7efc\uff09\u91cc\u7b97\u79ef\u5206\uff0c\u800c\u6700\u65e9\u7684MC\u662f\u5728\u6b63\u5219\u7cfb\u7efc\uff08NVT\u7cfb\u7efc\uff09\u91cc\u7b97\u79ef\u5206\u3002<\/p>\n<p><strong>\u5148\u8bf4MC<\/p>\n<p> <\/strong>\u4f17\u6240\u5468\u77e5\uff0c\u6b63\u5219\u7cfb\u7efc\u91cc\u76f8\u7a7a\u95f4\u7684\u6982\u7387\u5206\u5e03\u5c31\u662f\u73bb\u5c14\u5179\u66fc\u5206\u5e03<\/div>\n<div style=\"text-align: center;\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-113386\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/112-1.png\" alt=\"\" width=\"346\" height=\"64\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/112-1.png 346w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/112-1-300x55.png 300w\" sizes=\"(max-width: 346px) 100vw, 346px\" \/><\/div>\n<div style=\"text-align: left;\">\n \u5176\u4e2dH\u662f\u4f53\u7cfb\u7684\u54c8\u5bc6\u987f\u91cf\uff0c<img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-113415 alignnone\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/115-1.png\" alt=\"\" width=\"187\" height=\"53\" \/>\u00a0\u662f\u914d\u5206\u51fd\u6570\uff0c\u00a0<img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-113417 alignnone\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/117-1.png\" alt=\"\" width=\"108\" height=\"33\" \/>. \u4ee5\u4e00\u7ef4\u7ebf\u6027\u8c10\u632f\u5b50\u4e3a\u4f8b<img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-113418 alignnone\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/118-1.png\" alt=\"\" width=\"202\" height=\"55\" \/>\uff0c\u8fd9\u4e2a\u76f8\u7a7a\u95f4\u6982\u7387\u5206\u5e03\u5c31\u662f\u4e0b\u56fe\u6240\u793a\uff0c\u5176\u5b9e\u5c31\u662f\u4e2a\u9ad8\u65af\u5206\u5e03\u3002<br \/>\n<noscript>&amp;amp;amp;lt;img src=&#8221;https:\/\/pic2.zhimg.com\/50\/9c0f0a1eba939de14db168f588ff16e1_hd.png&#8221; data-rawwidth=&#8221;516&#8243; data-rawheight=&#8221;463&#8243; class=&#8221;origin_image zh-lightbox-thumb&#8221; width=&#8221;516&#8243; data-original=&#8221;https:\/\/pic2.zhimg.com\/9c0f0a1eba939de14db168f588ff16e1_r.png&#8221;&amp;amp;amp;gt;<\/noscript><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-113387\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/9c0f0a1eba939de14db168f588ff16e1_hd.jpg\" alt=\"\" width=\"516\" height=\"463\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/9c0f0a1eba939de14db168f588ff16e1_hd.jpg 516w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/9c0f0a1eba939de14db168f588ff16e1_hd-300x269.jpg 300w\" sizes=\"(max-width: 516px) 100vw, 516px\" \/><\/p>\n<p>\u77e5\u9053\u4e86\u6982\u7387\u5206\u5e03\uff0c\u90a3\u4e48\u6b63\u5219\u7cfb\u7efc\u4e2d\u4efb\u610f\u5e73\u8861\u6001\u70ed\u529b\u5b66\u91cfM\u7684\u7cfb\u7efc\u5e73\u5747&lt;M&gt;\u00a0\u5c31\u662f\u4e0b\u9762\u8fd9\u4e2a\u79ef\u5206<br \/>\n <img decoding=\"async\" class=\"aligncenter\" src=\"https:\/\/www.zhihu.com\/equation?tex=%5Clangle+M+%5Crangle+%5Cequiv+%5Cint+dp+dq+P%28p%2Cq%29+M%28p%2Cq%29+%3D+%5Cfrac%7B%5Cint+dp+dp+M%28p%2Cq%29+e%5E%7B-%5Cbeta+%5Cmathcal%7BH%7D%28p%2Cq%29%7D%7D%7BZ%7D\" alt=\"\\langle M \\rangle \\equiv \\int dp dq P(p,q) M(p,q) = \\frac{\\int dp dp M(p,q) e^{-\\beta \\mathcal{H}(p,q)}}{Z}\" 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data-rawheight=&#8221;600&#8243; class=&#8221;origin_image zh-lightbox-thumb&#8221; width=&#8221;800&#8243; data-original=&#8221;https:\/\/pic3.zhimg.com\/f88d62d147b097ce3bb148f3ca34d8ea_r.png&#8221;&amp;amp;amp;gt;<\/noscript><img decoding=\"async\" class=\"origin_image zh-lightbox-thumb lazy\" src=\"https:\/\/pic3.zhimg.com\/50\/f88d62d147b097ce3bb148f3ca34d8ea_hd.jpg\" width=\"800\" data-rawwidth=\"800\" data-rawheight=\"600\" data-original=\"https:\/\/pic3.zhimg.com\/f88d62d147b097ce3bb148f3ca34d8ea_r.png\" data-actualsrc=\"https:\/\/pic3.zhimg.com\/50\/f88d62d147b097ce3bb148f3ca34d8ea_hd.png\" \/><br \/>\n 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\/>\n<noscript>&amp;amp;amp;lt;img src=&#8221;https:\/\/pic1.zhimg.com\/50\/6faf202d71d2115f90e2952889b0342c_hd.png&#8221; data-rawwidth=&#8221;620&#8243; data-rawheight=&#8221;637&#8243; class=&#8221;origin_image zh-lightbox-thumb&#8221; width=&#8221;620&#8243; data-original=&#8221;https:\/\/pic1.zhimg.com\/6faf202d71d2115f90e2952889b0342c_r.png&#8221;&amp;amp;amp;gt;<\/noscript><img decoding=\"async\" class=\"origin_image zh-lightbox-thumb lazy\" src=\"https:\/\/pic1.zhimg.com\/50\/6faf202d71d2115f90e2952889b0342c_hd.jpg\" width=\"620\" data-rawwidth=\"620\" data-rawheight=\"637\" data-original=\"https:\/\/pic1.zhimg.com\/6faf202d71d2115f90e2952889b0342c_r.png\" data-actualsrc=\"https:\/\/pic1.zhimg.com\/50\/6faf202d71d2115f90e2952889b0342c_hd.png\" \/><br \/>\n <strong>\u518d\u8bf4MD<\/p>\n<p> <\/strong><\/div>\n<div style=\"text-align: left;\">MD\u662f\u57fa\u4e8e\u725b\u987f\u65b9\u7a0b\u7684\uff0c\u800c\u4ece\u725b\u987f\u65b9\u7a0b\u662f\u53ef\u4ee5\u5f88\u81ea\u7136\u5bfc\u51fa\u5b64\u7acb\u4f53\u7cfb\u5728\u4fdd\u5b88\u529b\u4f5c\u7528\u4e0b\u662f\u80fd\u91cf\u5b88\u6052\u7684\uff0c\u56e0\u6b64\u6700\u521d\u7684MD\u662f\u5728\u5fae\u6b63\u5219\u7cfb\u7efc(NVE)\u91cc\u8ba1\u7b97\u7cfb\u7efc\u5e73\u5747\u3002\u6839\u636e\u7edf\u8ba1\u529b\u5b66\u7684\u7b49\u6982\u7387\u5047\u8bbe\uff0c\u5bf9\u4e8e\u603b\u80fd\u91cf\u4e3aE\u7684\u5fae\u6b63\u5219\u7cfb\u7efc\uff0c\u5176\u76f8\u7a7a\u95f4\u6982\u7387\u5bc6\u5ea6\u5206\u5e03\u4e3aP(p,q)=1\/\u03a9(E)\uff0c\u5176\u4e2d\u03a9(E)\u662f\u4f53\u7cfb\u5904\u4e8e\u80fd\u91cf\u4e3aE\u65f6\u7684\u6001\u5bc6\u5ea6(density of state)<br \/>\n <img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-113419\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/119-1.png\" alt=\"\" width=\"276\" height=\"50\" \/>\u00a0\u90a3\u4e48\u70ed\u529b\u5b66\u91cfM\u5728\u5fae\u6b63\u5219\u7cfb\u7efc\u91cc\u7684\u7cfb\u7efc\u5e73\u5747&lt;M&gt;\u00a0\u5c31\u662f<br \/>\n <img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-113421\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/120-1.png\" alt=\"\" width=\"493\" height=\"57\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/120-1.png 493w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/120-1-300x35.png 300w\" sizes=\"(max-width: 493px) 100vw, 493px\" \/>\u00a0\u5176\u4e2dV\u662f\u79ef\u5206\u7684\u533a\u57df\uff0c\u4e5f\u5c31\u662f\u5f53\u80fd\u91cf\u4e3aE\u65f6\u7cfb\u7edf\u6240\u5360\u636e\u7684\u76f8\u7a7a\u95f4\u3002\u62ff\u4e00\u7ef4\u7ebf\u6027\u8c10\u632f\u5b50\u4f5c\u4e3a\u4f8b\u5b50\uff0c\u5f53\u80fd\u91cf\u4e3aE\u65f6\u5176\u5728\u76f8\u7a7a\u95f4\u4e2d\u533a\u57df\u5bf9\u5e94\u4e8e\u4e0b\u56fe\u4e2d\u7684\u5706\u73af\uff0c\u90a3\u4e48\u8fd9\u4e2a\u7cfb\u7efc\u5e73\u5747\u5c31\u662f\u6839\u636e\u4e0a\u5f0f\u5728\u5bf9\u5e94\u4e8e\u80fd\u91cf\u4e3aE\u7684\u5706\u73af\u533a\u57df\u4e0a\u8fdb\u884c\u79ef\u5206\u3002MD\u6240\u505a\u7684\uff0c\u5c31\u662f\u8ba9\u7c92\u5b50\u8dd1\u904d\u8fd9\u4e2a\u5706\u73af\u4e0a\u7684\u6bcf\u4e00\u4e2a\u70b9\uff08\u5386\u7ecf\u5404\u6001\uff0cergodicity)\uff0c\u628a\u6bcf\u4e00\u70b9\u4e0aM\u7684\u503c\u52a0\u8d77\u6765\u6c42\u5e73\u5747\uff0c\u5f97\u5230\u7684\u5c31\u662f\u7cfb\u7efc\u5e73\u5747(time average equals ensemble average, this is what we call ergodicity)\u3002<\/p>\n<p>\u7efc\u4e0a\uff0cMD\u548cMC\u90fd\u53ef\u770b\u4f5c\u662f\u4e3a\u8ba1\u7b97\u7cfb\u7efc\u5e73\u5747\u7684\u91c7\u6837\u65b9\u6cd5\u3002\u91c7\u7528Metropolis\u7b97\u6cd5\u7684MC\u4e0d\u5c40\u9650\u4e8e\u5728\u6b63\u5219\u7cfb\u7efc\u91cc\u7684\u91c7\u6837\uff0c\u53ef\u4ee5\u5e94\u7528\u4e8e\u5176\u4ed6\u7cfb\u7efc\uff0c\u6bd4\u5982NPT\u548c\u5de8\u6b63\u5219\u7cfb\u7efc\u3002\u81f3\u4e8e\u5fae\u6b63\u5219\u7cfb\u7efc\uff0c\u7406\u8bba\u4e0a\u4e5f\u53ef\u4ee5\u4f7f\u7528Metropolis\u7b97\u6cd5\uff0c\u53ea\u662f\u7531\u4e8e\u5404\u4e2a\u6001\u4e4b\u95f4\u80fd\u91cf\u76f8\u7b49\uff0c\u6982\u7387\u4e5f\u76f8\u7b49\uff0c\u8fd9\u65f6\u4f7f\u7528Metropolis\u7b97\u6cd5\u4e0d\u80fd\u8d77\u5230\u52a0\u901f\u91c7\u6837\u7684\u4f5c\u7528\uff0c\u7b49\u4e8e\u767d\u7528\u3002\u540c\u6837\u5730\uff0cMD\u7684\u91c7\u6837\u4e5f\u4e0d\u5c40\u9650\u4e8e\u5fae\u6b63\u5219\u7cfb\u7efc\uff0c\u5f53\u628a\u4e00\u4e2a\u5b64\u7acb\u4f53\u7cfb\u548c\u4e00\u4e2a\u6052\u6e29\u5668(thermostat)\u6216\u8005\u6052\u538b\u5668(barostat)\u8026\u5408\u8d77\u6765\uff0c\u5c31\u53ef\u4ee5\u8fdb\u884c\u6b63\u5219\u7cfb\u7efc\u6216\u8005NPT\u7cfb\u7efc\u91cc\u7684\u6a21\u62df\u3002\u5f53\u7136\uff0c\u5982\u679c\u8026\u5408\u7684\u6052\u6e29\u5668\u6216\u8005\u6052\u538b\u5668\u662f\u4ee5extended Lagrangian\u5f62\u5f0f\u5b9e\u73b0\u7684\u8bdd\uff08\u6bd4\u5982Nose-Hoover Thermostat)\uff0c\u5e7f\u4e49\u4e0a\u6765\u8bb2MD\u6a21\u62df\u8fd8\u662f\u53ef\u770b\u4f5c\u5728\u4e00\u4e2a\u5927\u7684\u5fae\u6b63\u5219\u7cfb\u7efc\u4e2d\u8fdb\u884c\u3002<\/p>\n<p><strong>MD\u548cMC\u7684\u6bd4\u8f83<\/p>\n<p><\/strong><\/div>\n<div>1\u3001\u7b97\u6cd5\u7684\u96be\u6613\u7a0b\u5ea6\u3002\u4e00\u822c\u8bf4\u6765\uff0cMD\u7684\u7b97\u6cd5\u6bd4MC\u8981\u590d\u6742\u4e00\u4e9b\u3002\u8fd9\u662f\u56e0\u4e3a\uff0c\u5bf9\u4e8eMC\u800c\u8a00\uff0c\u6bcf\u4ea7\u751f\u4e00\u5e27\u65b0\u7684\u6784\u578b\u53ea\u8981\u8ba1\u7b97\u80fd\u91cf\u7136\u540e\u6839\u636eacceptance ratio\u79fb\u52a8\u7c92\u5b50\u5c31\u8db3\u591f\u4e86\u3002\u4f46\u5bf9\u4e8eMD\uff0c\u6bcf\u4ea7\u751f\u4e00\u5e27\u65b0\u7684\u6784\u578b\u6240\u9700\u8981\u7684\u4e0d\u53ea\u662f\u80fd\u91cf\uff0c\u8fd8\u9700\u8981\u6bcf\u4e2a\u7c92\u5b50\u7684\u901f\u5ea6\u548c\u53d7\u529b\u6765\u5bf9\u725b\u987f\u8fd0\u52a8\u65b9\u7a0b\u8fdb\u884c\u6570\u503c\u79ef\u5206\uff0c\u8fd9\u5c31\u52a0\u5927\u4e86\u8ba1\u7b97\u91cf\u3002\u5982\u679c\u8fd8\u8981\u8003\u8651\u4e3a\u4e86\u63d0\u9ad8\u8ba1\u7b97\u6548\u7387\u7684Verlet neighbor list\u7b49\u8bbe\u7f6e\uff0cMD\u7684\u7b97\u6cd5\u4f1a\u66f4\u590d\u6742\u4e00\u4e9b\u3002<\/div>\n<div>\u00a0<\/div>\n<div>2\u3001\u6240\u80fd\u8ba1\u7b97\u6027\u8d28\u7684\u591a\u5c11\u3002\u5f88\u660e\u663e\uff0cMD\u80fd\u6bd4MC\u8ba1\u7b97\u66f4\u591a\u7684\u6027\u8d28\uff0cMC\u53ea\u80fd\u8ba1\u7b97\u4e00\u4e9b\u4e0e\u52a8\u529b\u5b66\u65e0\u5173\u7684\u5e73\u8861\u6001\u6027\u8d28\uff0c\u6bd4\u5982\u80fd\u91cf\u3001\u6bd4\u70ed\u5bb9\u7b49\u7b49\uff0cMD\u65e2\u53ef\u4ee5\u8ba1\u7b97\u4e0e\u52a8\u529b\u5b66\u65e0\u5173\u7684\u6027\u8d28\uff0c\u4e5f\u53ef\u4ee5\u8ba1\u7b97\u4e0e\u52a8\u529b\u5b66\u76f8\u5173\u7684\u6027\u8d28\uff0c\u6bd4\u5982\u6269\u6563\u7cfb\u6570\u3001\u70ed\u5bfc\u7387\u3001\u9ecf\u5ea6\u3001\u6001\u4e0e\u6001\u4e4b\u95f4\u7684\u8dc3\u8fc1\u901f\u7387\uff0c\u5149\u8c31\u7b49\u7b49\u3002\u8fd9\u662f\u56e0\u4e3a\uff0c\u4f7f\u7528Metropolis\u7b97\u6cd5\u7684MC\uff0c\u4e3a\u4e86\u5feb\u901f\u5f97\u5230\u5e73\u8861\u6001\u7684\u5206\u5e03\uff0c\u628a\u6574\u4e2a\u7cfb\u7edf\u7b80\u5316\u4e3a\u4e00\u6761\u9a6c\u5c14\u53ef\u592b\u94fe\uff0c\u7b2cN\u4e2a\u6784\u578b\u53ea\u548c\u7b2cN\uff0d1\u4e2a\u6784\u578b\u6709\u5173\u8054\uff0c\u4e0e\u7b2cN\uff0d2\u6216\u8005\u66f4\u65e9\u7684\u6784\u578b\u6ca1\u6709\u4ec0\u4e48\u5173\u8054\u3002\u5728\u5b9e\u9645\u60c5\u51b5\u4e2d\u4e0d\u662f\u8fd9\u6837\u7684\uff0c\u7cfb\u7edf\u662f\u6709\u8bb0\u5fc6\u7684\uff0c\u5728t<sub>0<\/sub>\u65f6\u523b\u5904\u4e8e\u76f8\u7a7a\u95f4\u4e2d(p<sub>0<\/sub>,q<sub>0<\/sub>)\u70b9\u7684\u7cfb\u7edf\u4e0e\u5728t<sub>1<\/sub>\u65f6\u523b\u5904\u4e8e(p<sub>1<\/sub>,q<sub>1<\/sub>)\u7684\u7cfb\u7edf\u662f\u6709\u5173\u8054\u7684\uff0c\u5b83\u4eec\u4e4b\u95f4\u7684\u5173\u8054\u53ef\u4ee5\u7528\u6761\u4ef6\u6982\u7387P(p<sub>1<\/sub>,q<sub>1<\/sub>;t<sub>1<\/sub>|p<sub>0<\/sub>,q<sub>0<\/sub>;t<sub>0<\/sub>)<sub>\u00a0<\/sub>\u6765\u63cf\u8ff0\u3002\u5f88\u591a\u52a8\u529b\u5b66\u6027\u8d28\u90fd\u548c\u8fd9\u6837\u7684\u6761\u4ef6\u6982\u7387\u6709\u5173\u7cfb\uff0c\u800cMD\u4ea7\u751f\u7684\u6570\u636e\u662f\u53ef\u4ee5\u8ba1\u7b97\u8fd9\u4e9b\u6982\u7387\u5206\u5e03\u7684\u3002\u6240\u4ee5\u4e16\u754c\u4e0a\u6ca1\u6709\u514d\u8d39\u7684\u5348\u9910\uff0cMC\u867d\u7136\u7b97\u6cd5\u7b80\u5355\uff0c\u4f46\u5927\u4f53\u4e0a\u53ea\u80fd\u8ba1\u7b97\u9759\u6001\u6027\u8d28\uff0c\u5982\u679c\u8981\u8ba1\u7b97\u52a8\u529b\u5b66\u6027\u8d28\u8fd8\u662f\u8981\u4e0aMD\u3002<\/div>\n<div>\u00a0<\/div>\n<div>3\u3001\u53ef\u4f7f\u7528\u7684\u8f6f\u4ef6\u3002\u53ef\u4f7f\u7528\u7684MD\u7684\u8f6f\u4ef6\u8fdc\u591a\u4e8eMC\u7684\u8f6f\u4ef6\u3002\u6211\u4e2a\u4eba\u89c9\u5f97\u5f88\u5927\u7a0b\u5ea6\u4e0a\u662f\u7531\u4e8eMD\u80fd\u591f\u8ba1\u7b97\u7684\u6027\u8d28\u8fdc\u6bd4MC\u591a\uff0c\u5e76\u4e14\u6570\u636e\u53ef\u89c6\u5316\u540e\u7ed9\u4eba\u66f4\u591a\u76f4\u89c2\u7684\u611f\u53d7\u3002\u6bd4\u5982\u8bf4\uff0c\u4f60\u53ef\u4ee5\u628aMD\u6a21\u62df\u86cb\u767d\u8d28\u6298\u53e0\u7684\u8f68\u8ff9\u6587\u4ef6\u7528\u8f6f\u4ef6\u53ef\u89c6\u5316\u4e4b\u540e\u505a\u6210\u52a8\u753b\uff0c\u52a8\u753b\u5c31\u6bd4\u8f83\u76f4\u89c2\u5730\u6f14\u793a\u4e86\u86cb\u767d\u8d28\u7ed3\u6784\u968f\u65f6\u95f4\u7684\u53d8\u5316\u3002\u53ef\u662f\u5982\u679c\u4f60\u7528MC\u505a\u540c\u6837\u4e00\u4e2a\u4f53\u7cfb\u7684\u6a21\u62df\uff0c\u4f60\u628a\u8f68\u8ff9\u53ef\u89c6\u5316\u4e4b\u540e\u770b\u5230\u7684\u53ef\u80fd\u5c31\u662f\u4e00\u5806\u539f\u5b50\u50cf\u65e0\u5934\u82cd\u8747\u4e00\u6837\u4e71\u52a8\uff0c\u6700\u540e\u7a33\u5b9a\u5728\u67d0\u4e2a\u6784\u578b\u9644\u8fd1\u3002\u4e00\u822c\u6765\u8bb2\uff0cMD\u8f6f\u4ef6\u7684\u5f00\u53d1\u4e5f\u4e0d\u96be\uff0c\u4e00\u65e6\u628a\u79ef\u5206\u725b\u987f\u65b9\u7a0b\u7684engine\u5199\u597d\uff0c\u5f80\u91cc\u9762\u6dfb\u52a0\u65b0\u7684\u76f8\u4e92\u4f5c\u7528\u52bf\u5e76\u4e0d\u96be\uff0c\u8fd9\u6837\u6bcf\u6dfb\u52a0\u4e00\u70b9\u65b0\u7684\u529f\u80fd\uff0cMD\u8f6f\u4ef6\u5c31\u53ef\u4ee5\u9002\u7528\u4e8e\u66f4\u591a\u7684\u4f53\u7cfb\u3002\u76f8\u6bd4\u8d77MD\u8f6f\u4ef6\u7684\u767e\u82b1\u9f50\u653e\uff0c\u5206\u5b50\u6a21\u62df\u4e2d\u5b66\u672f\u754c\u901a\u7528\u7684MC\u8f6f\u4ef6\u5e76\u4e0d\u591a\uff0c\u5f88\u591a\u8bfe\u9898\u7ec4\u90fd\u662f\u81ea\u5df1\u5199MC\u4ee3\u7801\uff0c\u4f46\u9002\u7528\u8303\u56f4\u4ec5\u9650\u4e8e\u81ea\u5df1\u7814\u7a76\u7684\u4f53\u7cfb\u3002<\/div>\n<div>\u00a0<\/div>\n<div>4\u3001\u589e\u5f3a\u62bd\u6837(enhanced sampling)\u3002\u8fd9\u662f\u5206\u5b50\u6a21\u62df\u4e2d\u7684\u4e00\u4e2a\u5927\u5751\uff0c\u4e0d\u7ba1MD\u8fd8\u662fMC\u90fd\u4f1a\u9762\u4e34\u5728\u7cfb\u7efc\u4e2d\u91c7\u6837\u4e0d\u8db3\u7684\u95ee\u9898\u3002<\/p>\n<p><strong>KMC\u00a0<\/strong><\/p>\n<p>Kinetic Monte Carlo(KMC)\u548c\u4e3b\u8981\u6a21\u62df\u5e73\u8861\u6001\u6027\u8d28\u7684MD\u548cMetropolis MC\u76f8\u5dee\u5c31\u6bd4\u8f83\u8fdc\u4e86\uff0c\u5b83\u4e3b\u8981\u6a21\u62df\u7cfb\u7edf\u968f\u65f6\u95f4\u7684\u6f14\u5316\u800c\u975e\u5e73\u8861\u6001\u6027\u8d28\u3002KMC\u7684\u57fa\u672c\u601d\u60f3\u662f\u628a\u6574\u4e2a\u7cfb\u7edf\u5212\u5206\u6210\u82e5\u5e72\u4e2a\u6001(state)\uff0c\u5e76\u83b7\u5f97\u6001\u4e0e\u6001\u4e4b\u95f4\u5355\u4f4d\u65f6\u95f4\u7684\u8dc3\u8fc1\u51e0\u7387\uff08\u8fd9\u4e2a\u53ef\u4ee5\u901a\u8fc7\u5206\u5b50\u6a21\u62df\u6216\u8005\u8fc7\u6e21\u6001\u7406\u8bba\u6765\u8ba1\u7b97\uff09\uff0c\u7136\u540e\u901a\u8fc7\u5177\u4f53\u7684\u7b97\u6cd5\u51b3\u5b9a\u6bcf\u4e00\u6b65\u5f80\u54ea\u4e00\u4e2a\u6001\u8dc3\u8fc1\uff0c\u5c31\u53ef\u4ee5\u6a21\u62df\u7cfb\u7edf\u5728\u5404\u4e2a\u6001\u4e4b\u95f4\u968f\u65f6\u95f4\u6f14\u5316\u3002\u6211\u6ca1\u6709\u505a\u8fc7KMC\u7684\u7814\u7a76\uff0c\u5e76\u4e0d\u592a\u4e86\u89e3KMC\u7684\u7b97\u6cd5\uff0c\u4ec5\u4ec5\u7c97\u7565\u770b\u8fc7\u4e00\u4e24\u7bc7\u7528KMC\u6a21\u62df\u6269\u6563\u7684\u6587\u7ae0\u3002\u4ee5\u4e0b\u7684\u4f8b\u5b50\u662f\u6211\u7c97\u6d45\u7684\u7406\u89e3\uff0c\u53ef\u80fd\u4e0d\u592a\u51c6\u786e\u3002<\/p>\n<p>\u6211\u4eec\u60f3\u7528KMC\u6a21\u62df\u7c92\u5b50\u5728\u4e8c\u7ef4\u6676\u683c\u4e0a\u7684\u6269\u6563\uff0c\u5e76\u6c42\u51fa\u6269\u6563\u7cfb\u6570\u3002\u5047\u5b9a\u5728\u5355\u4f4d\u65f6\u95f4\u6b65\u957f\u5185\uff0c\u7c92\u5b50\u53ea\u80fd\u8df3\u5230\u5b83\u6700\u76f8\u90bb\u7684\u683c\u70b9\u3002\u5982\u56fe\u6240\u793a\uff0c\u7c92\u5b50\u67d0\u65f6\u523b\u5904\u4e8eA\u683c\u70b9\uff0c\u90a3\u4e48\u7c92\u5b50\u4e0b\u4e00\u65f6\u523b\u53ea\u6709\u53ef\u80fd\u8df3\u5230B,C,D,E\u683c\u70b9\uff0c\u5355\u4f4d\u65f6\u95f4\u5185\u7c92\u5b50\u4eceA\u8df3\u5230\u8fd9\u4e9b\u683c\u70b9\u7684\u8dc3\u8fc1\u51e0\u7387\u5206\u522b\u4e3arAB,rAC,rAD,rAE\u3002\u7ed3\u5408\u8fd9\u4e9b\u8dc3\u8fc1\u51e0\u7387\uff0cKMC\u7684\u7b97\u6cd5\u5c31\u53ef\u4ee5\u901a\u8fc7\u751f\u6210\u968f\u673a\u6570\u6765\u51b3\u5b9a\u7c92\u5b50\u4e0b\u4e00\u6b65\u6240\u5728\u7684\u683c\u70b9\u3002\u5728\u6a21\u62df\u8db3\u591f\u957f\u65f6\u95f4\u540e\u6211\u4eec\u53ef\u4ee5\u7b97\u51fa\u7c92\u5b50\u7684\u5747\u65b9\u4f4d\u79fb(mean square displacement, MSD)\uff0c \u5747\u65b9\u4f4d\u79fb\u548c\u6269\u6563\u7cfb\u6570\u6210\u6b63\u6bd4\u5173\u7cfb\uff0c\u56e0\u800c\u53ef\u4ee5\u6c42\u51fa\u6269\u6563\u7cfb\u6570\u3002<\/p>\n<p>\u5f53\u7c92\u5b50\u53ea\u80fd\u5728\u4e00\u7ef4\u60c5\u51b5\u4e0b\u8fd0\u52a8\uff08\u5373\u53ea\u80fd\u4eceA\u5230B\u6216\u8005\u4eceA\u5230D)\uff0c\u5e76\u4e14rAB=rAD\uff0c \u8fd9\u79cd\u60c5\u51b5\u4e0bKMC\u5176\u5b9e\u5c31\u662f\u5728\u6a21\u62df\u4e00\u7ef4\u968f\u673a\u6e38\u8d70(random walk)\u3002<\/p>\n<p>\u672c\u6587\u7ecf\u6388\u6743\u8f6c\u8f7d\u81ea\u77e5\u4e4e\u5218\u4e66\u4e50\u8001\u5e08\u7684\u56de\u7b54\uff1a<a title=\"Metropolis\u8499\u7279\u5361\u7f57\u65b9\u6cd5\u3001\u52a8\u529b\u5b66\u8499\u7279\u5361\u7f57\u65b9\u6cd5\u3001\u5206\u5b50\u52a8\u529b\u5b66\u65b9\u6cd5\u8fd9\u4e09\u79cd\u6a21\u62df\u65b9\u6cd5\u6709\u4f55\u7279\u70b9\u4e0e\u5dee\u5f02\uff1f\" href=\"https:\/\/www.zhihu.com\/question\/24334476\" target=\"_blank\" rel=\"noopener\">Metropolis\u8499\u7279\u5361\u7f57\u65b9\u6cd5\u3001\u52a8\u529b\u5b66\u8499\u7279\u5361\u7f57\u65b9\u6cd5\u3001\u5206\u5b50\u52a8\u529b\u5b66\u65b9\u6cd5\u8fd9\u4e09\u79cd\u6a21\u62df\u65b9\u6cd5\u6709\u4f55\u7279\u70b9\u4e0e\u5dee\u5f02\uff1f<\/a><\/p>\n<p>\u6750\u6599\u725b\u7f16\u8f91\u6574\u7406\u3002<\/p>\n<p>\u6750\u6599\u4eba\u91cd\u78c5\u63a8\u51fa\u6750\u6599\u8ba1\u7b97\u89e3\u51b3\u65b9\u6848\uff0c\u53ef\u63d0\u4f9b\u5305\u62ec\u7b2c\u4e00\u6027\u539f\u7406\u3001\u5206\u5b50\u52a8\u529b\u5b66\u3001\u6d41\u4f53\u529b\u5b66\u7b49\u65b9\u9762\u7684\u8ba1\u7b97\u6a21\u62df\u670d\u52a1\u3002\u5982\u6709\u9700\u6c42\uff0c\u6b22\u8fce\u8054\u7cfb\u5fae\u4fe1\u53f7\uff1aiceshigu\uff0c\u6216<a title=\"\u70b9\u51fb\u94fe\u63a5\u63d0\u4ea4\u9700\u6c42\" href=\"http:\/\/cailiaoren.mikecrm.com\/rZf4Ry\" target=\"_blank\" rel=\"noopener\">\u70b9\u51fb\u94fe\u63a5\u63d0\u4ea4\u9700\u6c42<\/a>\uff0c\u5fae\u4fe1\u7aef\u53ef\u626b\u4ee5\u4e0b\u4e8c\u7ef4\u7801\u63d0\u4ea4\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-106388\" src=\"http:\/\/dn.cailiaoniu.com\/2017\/10\/20171012204742.png\" sizes=\"(max-width: 600px) 100vw, 600px\" srcset=\"http:\/\/dn.cailiaoniu.com\/2017\/10\/20171012204742.png 600w, http:\/\/dn.cailiaoniu.com\/2017\/10\/20171012204742-150x150.png 150w, http:\/\/dn.cailiaoniu.com\/2017\/10\/20171012204742-300x300.png 300w\" alt=\"\" width=\"600\" height=\"600\" \/><\/p>\n<\/div>\n","protected":false},"excerpt":{"rendered":"<p>\u672c\u6587\u5148\u8ba8\u8bbaMD\u548cMetropolis MC\uff0c\u6682\u4e0d\u8ba8\u8bbaKinetic Monte Carlo (KMC)\u3002\u8fd9\u662f\u56e0\u4e3a\u4f20\u7edf\u7684MD\u548cMC\u66f4\u5177\u53ef\u6bd4\u6027\uff08\u4e3a\u7b80\u5355\u8d77\u89c1\uff0c\u8fd9\u91ccMC&#8230;<\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1187],"tags":[97],"class_list":["post-113367","post","type-post","status-publish","format-standard","hentry","category-zhuanlan","tag-computation"],"_links":{"self":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/113367"}],"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=113367"}],"version-history":[{"count":15,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/113367\/revisions"}],"predecessor-version":[{"id":113788,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/113367\/revisions\/113788"}],"wp:attachment":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=113367"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=113367"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=113367"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}