{"id":109742,"date":"2017-11-01T23:03:20","date_gmt":"2017-11-01T15:03:20","guid":{"rendered":"\/\/m.iemloyee.com\/?p=109742"},"modified":"2017-11-11T23:02:02","modified_gmt":"2017-11-11T15:02:02","slug":"%e3%80%90%e4%b8%93%e6%a0%8f%e3%80%91%e7%ac%ac%e4%b8%80%e6%80%a7%e5%8e%9f%e7%90%86%e5%8f%91%e5%b1%95%e7%ae%80%e5%8f%b2%ef%bc%881%ef%bc%89-%e5%90%8d%e7%a7%b0%e8%b5%b7%e6%ba%90","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=109742","title":{"rendered":"\u3010\u5e72\u8d27\u4e13\u680f\u3011\u7b2c\u4e00\u6027\u539f\u7406\u5c0f\u77e5\u8bc6: \u540d\u79f0\u8d77\u6e90\u548c\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7684\u8bde\u751f"},"content":{"rendered":"<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-109753\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/11\/111111111111111111111111-1.png\" alt=\"\" width=\"740\" height=\"411\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/11\/111111111111111111111111-1.png 740w, \/\/m.iemloyee.com\/wp-content\/uploads\/2017\/11\/111111111111111111111111-1-300x167.png 300w\" sizes=\"(max-width: 740px) 100vw, 740px\" \/><\/p>\n<p><strong>\u4f5c\u8005\uff1a<\/strong><\/p>\n<p>\u5f3c\u9a6c\u6e29\uff0c\u6089\u5c3c\u5927\u5b66\u7269\u7406\u535a\u58eb\u4e00\u679a\uff0c\u7b2c\u4e00\u6027\u539f\u7406\u6bbf\u5802\u4e2d\u4e00\u4e2a\u517b\u9a6c\u7684\u5c0f\u5b98\u513f\u3002\u73b0\u4e3a<strong>\u6750\u6599\u4eba\u8ba1\u7b97\u79d1\u6280\u987e\u95ee<\/strong>\u3002<\/p>\n<p>\u8bf8\u4f4d\u6750\u6599\u4eba\u7684\u770b\u5b98\uff0c\u4eca\u5929\u8bf7\u968f\u6211\u4e00\u8d77\u804a\u4e00\u804a\u201c\u7b2c\u4e00\u6027\u539f\u7406\u201d\u8fd9\u4e2a\u6750\u6599\u5b66\u4e2d\u8033\u719f\u80fd\u8be6\u7684\u672f\u8bed\u3002<\/p>\n<p><strong>1<\/strong><strong>\u3001\u7b2c\u4e00\u6027\u539f\u7406\u7684\u8d77\u6e90<br \/>\n <\/strong><br \/>\n \u7b2c\u4e00\u6027\u539f\u7406\u8fd9\u4e2a\u540d\u8bcd\uff0c\u7ffb\u8bd1\u81ea\u82f1\u6587\u77ed\u8bed<strong>first principle<\/strong>\uff0c\u53c8\u4f5c<strong>ab-initio<\/strong>\uff0c\u5b57\u9762\u610f\u4e49\u53ef\u4ee5\u7406\u89e3\u4e3a\u201cinitio\uff08\u6700\u521d\u7684\uff09\u4e4b\u524d\u7684\u201d\u3002\u53ef\u8003\u4e8e\u897f\u65b9\u53e4\u5178\u4e3b\u4e49\u65f6\u671f\u5e0c\u814a\u57ce\u90a6\u65f6\u4ee3\uff0c\u6700\u65e9\u7531<strong>\u4e9a\u91cc\u58eb\u591a\u5fb7\u63d0\u51fa<\/strong>[i]\u3002\u7b2c\u4e00\u6027\u539f\u7406\u6700\u521d\u4ec5\u4ec5\u662f\u4e00\u4e2a\u54f2\u5b66\u7528\u8bed\uff0c\u4e3b\u8981\u7528\u6765\u6307\u4ee3\u4efb\u4f55\u201c\u57fa\u7840\u7684\uff08basic\uff09\u201d\u201c\u539f\u59cb\u7684(fundamental)\u201d\u201c\u81ea\u8bc1\u7684(self-evident)\u201d<strong>\u4ec5\u5305\u542b\u5047\u8bbe\u4e0e\u731c\u60f3\uff0c\u4e0d\u53ef\u4ece\u5176\u4ed6\u5df2\u6709\u7684\u5b9a\u7406\u6216\u662f\u7ecf\u9a8c\u5b9a\u7406\u63a8\u5bfc\u3001\u6f14\u7ece\u5f97\u5230\u7684\u7406\u8bba\u3002<\/strong>\u8fd9\u53e5\u8bdd\u770b\u8d77\u6765\u62d7\u53e3\uff0c\u5176\u5b9e\u4e0d\u96be\u7406\u89e3\uff1a\u6211\u4eec\u719f\u6089\u7684\u51e0\u4f55\u5b66\u4e2d\u66fe\u6709\u8fc7\u516c\u7406\uff08axiom\uff09\u7684\u8bf4\u6cd5\uff0c\u516c\u7406\u4e0d\u53ef\u88ab\u8bc1\u660e\u3001\u4e0d\u53ef\u7531\u5176\u4ed6\u5b9a\u7406\u6f14\u7ece\u6216\u63a8\u5bfc\uff1b\u516c\u7406\u662f\u67d0\u4e2a\u7406\u8bba\u4f53\u7cfb\uff08\u5982\u6b27\u51e0\u91cc\u5f97\u51e0\u4f55\uff09\u7684\u57fa\u77f3\uff08\u5047\u8bbe\uff09\uff0c\u867d\u7136\u4e0e\u7ecf\u9a8c\u5b9a\u7406\u7c7b\u4f3c\uff0c\u7686\u662f\u5efa\u7acb\u5728\u957f\u671f\u7684\u5b9e\u8df5\u89c2\u5bdf\u603b\u7ed3\u6216\u731c\u60f3\u6240\u5f97\uff0c\u4f46\u7a0d\u5fae\u4e0d\u540c\u4e4b\u5904\u5728\u4e8e\u516c\u7406\u4e4b\u4e0a\u5efa\u7acb\u7684\u4f53\u7cfb\u5f80\u5f80\u6709\u81ea\u6d3d\u6027\u4e0e\u5b8c\u5907\u6027\uff0c\u800c\u7ecf\u9a8c\u5b9a\u7406\u5219\u5b58\u5728\u9002\u7528\u8303\u56f4\u548c\u6210\u7acb\u6761\u4ef6\u3002\u7ecf\u9a8c\u5b9a\u7406\u867d\u7136\u5728\u5b8c\u5168\u6e05\u695a\u4e4b\u524d\u5f80\u5f80\u8bf4\u4e0d\u6e05\u695a\u9002\u7528\u8303\u56f4\uff0c\u4e0d\u7136\u4e0d\u4f1a\u53eb\u7ecf\u9a8c\u5b9a\u7406\u4e86\uff0c\u4f46\u662f\u786e\u5b9e\u5728\u504f\u79bb\u6761\u4ef6\u8f83\u8fdc\u7684\u4f4d\u7f6e\u4e0d\u6210\u7acb\u3002\u800c\u5b8c\u5907\u7406\u8bba\u5219\u76f8\u53cd\uff0c\u4f53\u7cfb\u672c\u8eab\u662f\u81ea\u6d3d\u7684\uff0c\u8861\u91cf\u4e00\u4e2a\u7406\u8bba\u7684\u4ef7\u503c\u9ad8\u4f4e\u4ec5\u4ec5\u5728\u4e8e\u5176\u63cf\u8ff0\u662f\u5426\u7b26\u5408\u4e8b\u5b9e\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-109744\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/11\/101.png\" alt=\"\" width=\"577\" height=\"310\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/11\/101.png 577w, \/\/m.iemloyee.com\/wp-content\/uploads\/2017\/11\/101-300x161.png 300w\" sizes=\"(max-width: 577px) 100vw, 577px\" \/><\/p>\n<p>\u7531\u4e0a\u6211\u4eec\u53ef\u4ee5\u770b\u51fa\uff0c\u7b2c\u4e00\u6027\u539f\u7406\u672c\u8eab\u662f\u8981\u6c42\u7406\u8bba\u4e0d\u4f9d\u8d56\u4efb\u4f55\u7ecf\u9a8c\u516c\u5f0f\u3001\u5b9e\u9a8c\u89c2\u6d4b\uff0c\u867d\u7136\u5404\u4f4d\u53ef\u80fd\u6307\u51fa\u4eca\u5929\u5f88\u591a\u6750\u6599\u5b66\u4e2d\u7684\u7b2c\u4e00\u6027\u539f\u7406\u7814\u7a76\u5f80\u5f80\u9700\u8981\u52a0\u5165\u5b9e\u9a8c\u503c\u3001\u7ecf\u9a8c\u516c\u5f0f\u7684\u4fee\u6b63\u624d\u80fd\u66f4\u7cbe\u786e\u5730\u89e3\u91ca\u4e00\u4e9b\u73b0\u8c61\uff0c\u4f46\u8fd9\u53ea\u662f\u56e0\u4e3a\u73b0\u4eca\u65f6\u4ee3\u4eba\u7c7b\u5bf9\u6750\u6599\u5b66\u7684\u7814\u7a76\u5c1a\u4e0d\u5f7b\u5e95\uff0c\u7406\u8bba\u672c\u8eab\u5c1a\u5f85\u8fdb\u4e00\u6b65\u5b8c\u5584\uff0c\u800c\u5f53\u4e0b\u53c8\u9700\u8981\u8feb\u5207\u89e3\u51b3\u5b9e\u9645\u95ee\u9898\u65f6\u7684\u4e00\u79cd\u6743\u5b9c\u4e4b\u8ba1\u3002\u5173\u4e8e\u8fd9\u4e00\u70b9\uff0c\u540e\u6587\u5c06\u8be6\u8ff0\u3002<\/p>\n<p>20\u4e16\u7eaa\u4ee5\u524d\uff0c\u7b2c\u4e00\u6027\u539f\u7406\u7684\u6982\u5ff5\u5927\u591a\u89c1\u8bf8\u4e8e\u6570\u5b66\u3001\u54f2\u5b66\u548c\u7406\u8bba\u7269\u7406\u2014\u2014\u6b64\u4e09\u8005\u6709\u4e00\u4e2a\u5171\u540c\u70b9\uff1a\u5b83\u4eec\u90fd\u5c5e\u4e8e\u4eba\u8111\u7684\u5f52\u7eb3\u3001\u6f14\u7ece\u4ea7\u751f\u7684\u903b\u8f91\u81ea\u6d3d\u5b66\u79d1\uff0c\u5176\u7406\u8bba\u4f53\u7cfb\u7684\u57fa\u77f3\u90fd\u53ef\u79f0\u4e4b\u4e3a\u7b2c\u4e00\u6027\u539f\u7406\uff08\u5386\u53f2\u539f\u56e0\uff0c\u5728\u4e0d\u540c\u7684\u573a\u5408\u6709\u65f6\u9610\u8ff0\u4e3a\u201c\u5047\u8bbe\u201d\u201c\u731c\u60f3\u201d\u201c\u7406\u8bba\u201d\u201c\u516c\u7406\u201d\uff09\uff0c\u4ece\u8fd9\u4e2a\u610f\u4e49\u4e0a\u8bb2\u5b83\u4eec\u53ef\u4ee5\u660e\u663e\u533a\u522b\u4e8e\u8bf8\u5982\u5316\u5b66\u3001\u751f\u7269\u7b49\u5efa\u7acb\u5728\u5b9e\u9a8c\u57fa\u7840\u4e0a\u7684\u5b66\u79d1\u3002\u5f53\u7136\u7406\u8bba\u7269\u7406\u53d1\u5c55\u7684\u521d\u8877\u4e5f\u662f\u4e3a\u4e86\u89e3\u91ca\u5b9e\u9a8c\u73b0\u8c61\uff0c\u4e3a\u89e3\u51b3\u95ee\u9898\u63d0\u4f9b\u6307\u5bfc\u7406\u8bba\uff0c\u4f46\u662f\u5176\u7406\u8bba\u7684\u57fa\u7840\u4e00\u822c\u662f\u4ece\u5047\u8bbe\uff08Assumption\uff09\u6216\u662f\u6761\u4ef6\u5f00\u59cb\u3002\u6570\u5b66\u4e0a\u7684\u4f8b\u5b50\u5305\u62ec\u4e4b\u524d\u6240\u8ff0\u7684\u6b27\u5f0f\u51e0\u4f55\u4e2d\u7684\u516c\u7406\u3001\u4ee5\u53ca\u6570\u8bba\u4e2d\u7684\u5b9e\u6570\u57fa\u672c\u539f\u7406\uff1b\u54f2\u5b66\u4e2d\u7684\u4f8b\u5b50\u6570\u4e0d\u80dc\u6570\uff0c\u56e0\u4e0e\u4eca\u5929\u7684\u8bdd\u9898\u5173\u7cfb\u4e0d\u5927\u5728\u6b64\u4e0d\u518d\u8d58\u8ff0\uff1b\u8bf8\u4f4d\u719f\u6089\u7684\u7ecf\u5178\u7269\u7406\u5b66\u4e2d\u4e00\u4e2a\u6709\u540d\u7684\u7b97\u5f97\u4e0a\u662f\u7b2c\u4e00\u6027\u539f\u7406\u7684\u6848\u4f8b\u5373\u662f17\u4e16\u7eaa\u4e07\u5e74\u7684\u725b\u987f\u5728\u81ea\u5df1\u7684\u7406\u8bba\u5b8c\u5907\u4e4b\u540e\uff0c\u95ee\u4e86\u81ea\u5df1\u4e00\u4e2a\u95ee\u9898\uff1a\u201c\u884c\u661f\u7ed5\u6052\u661f\u505a\u5300\u901f\u5706\u5468\u8fd0\u52a8\u53ef\u4ee5\u89e3\u91ca\u4e3a\u4e07\u6709\u5f15\u529b\u7684\u539f\u56e0\u3002\u90a3\u4e48\u884c\u661f\u7684\u521d\u901f\u5ea6\u662f\u7531\u4ec0\u4e48\u51b3\u5b9a\u7684\u5462\uff1f\u201d\u725b\u987f\u53d1\u73b0\u81ea\u5df1\u7684\u7406\u8bba\u4e0d\u80fd\u56de\u7b54\u8fd9\u4e2a\u95ee\u9898\uff0c\u4e8e\u662f\u8f6c\u800c\u7814\u7a76\u4e0a\u5e1d\uff0c\u6700\u540e\u5f97\u51fa\u7ed3\u8bba\u201c\u662f\u4e0a\u5e1d\u63a8\u4e86\u5b83\u4eec\u7b2c\u4e00\u628a\u201d\uff0c\u5176\u4e2d\u4fbf\u5f15\u7528\u4e86ab-initio\uff08\u7b2c\u4e00\u6027\u539f\u7406\uff09\u7684\u8868\u8ff0\u3002<\/p>\n<p><strong>2<\/strong><strong>\u3001\u51dd\u805a\u6001\u7269\u7406\u4e2d\u7684\u7b2c\u4e00\u6027\u539f\u7406<\/strong><\/p>\n<p>\u5982\u524d\u6240\u8ff0\uff0c\u7b2c\u4e00\u6027\u539f\u7406\u7684\u6982\u5ff5\u6d89\u53ca\u4f17\u591a\u5b66\u79d1\uff0c\u800c\u54b1\u4eec\u4eca\u5929\u6750\u6599\u5b66\u3001\u51dd\u805a\u6001\u7269\u7406\u4e2d\u7684\u7b2c\u4e00\u6027\u539f\u7406\u4e3b\u8981\u5305\u542b\u4e24\u5927\u5206\u652f\uff1a<strong>\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08<\/strong><strong>Density Functional Theory, DFT<\/strong><strong>\uff09\u548c\u5206\u5b50\u52a8\u529b\u5b66\uff08Molecule Dynamics, MD<\/strong><strong>\uff09<\/strong>\uff0c\u5b83\u4eec\u7684\u6e90\u5934\u53ef\u8ffd\u6eaf\u4e8e20\u4e16\u7eaa\u521d\u91cf\u5b50\u529b\u5b66\u7684\u8bde\u751f\u3002\u91cf\u5b50\u529b\u5b66\u7684\u7406\u8bba\u6846\u67b6\u662f\u7531\u4e0b\u5217\u4e94\u4e2a\u5047\u8bbe\u6784\u6210\u7684\uff1a<\/p>\n<p>1.\u5fae\u89c2\u4f53\u7cfb\u7684\u8fd0\u52a8\u72b6\u6001\u7531\u76f8\u5e94\u7684\u5f52\u4e00\u5316<strong>\u6ce2\u51fd\u6570<\/strong>\u63cf\u8ff0\uff1b<\/p>\n<p>2.\u5fae\u89c2\u4f53\u7cfb\u7684\u8fd0\u52a8\u72b6\u6001\u6ce2\u51fd\u6570\u968f\u65f6\u95f4\u53d8\u5316\u7684\u89c4\u5f8b\u9075\u4ece<strong>\u859b\u5b9a\u8c14\u65b9\u7a0b\u7684\u89e3<\/strong>\uff1b<\/p>\n<p>3.\u4efb\u4f55\u53ef\u6d4b\u91cf\u529b\u5b66\u91cf\u7531\u76f8\u5e94\u7684\u7ebf\u6027\u5384\u7c73\u7b97\u7b26\u8868\u793a\uff1b<\/p>\n<p>4.\u529b\u5b66\u91cf\u7b97\u7b26\u4e4b\u95f4\u5b58\u5728\u5bf9\u6613\u5173\u7cfb\uff0c\u79f0\u4e3a\u91cf\u5b50\u6761\u4ef6\uff1b\u5750\u6807\u7b97\u7b26\u7684\u4e09\u4e2a\u76f4\u89d2\u5750\u6807\u7cfb\u5206\u91cf\u4e0e\u52a8\u91cf\u7b97\u7b26\u7684\u4e09\u4e2a\u76f4\u89d2\u5750\u6807\u7cfb\u5206\u91cf\u4e4b\u95f4\u7684\u5bf9\u5e94\u5173\u7cfb\u79f0\u4e3a\u57fa\u672c\u91cf\u5b50\u6761\u4ef6\uff1b\u529b\u5b66\u91cf\u7b97\u7b26\u7531\u5176\u76f8\u5e94\u7684\u91cf\u5b50\u6761\u4ef6\u786e\u5b9a\uff1b<\/p>\n<p>5.\u5168\u540c\u7684\u591a\u7c92\u5b50\u4f53\u7cfb\u7684\u6ce2\u51fd\u6570\u5bf9\u4e8e\u4efb\u610f\u4e00\u5bf9\u7c92\u5b50\u4ea4\u6362\u800c\u8a00\u5177\u6709\u5bf9\u79f0\u6027\uff1a\u73bb\u8272\u5b50\u7684\u6ce2\u51fd\u6570\u5177\u6709\u4ea4\u6362\u5bf9\u79f0\u6027\uff0c\u8d39\u7c73\u5b50\u7684\u6ce2\u51fd\u6570\u5177\u6709\u4ea4\u6362\u53cd\u5bf9\u79f0\u6027\u3002<\/p>\n<p>\u91cf\u5b50\u529b\u5b66\u662f\u4e0e\u4e4b\u524d\u4f4e\u901f\u3001\u8fde\u7eed\u5047\u8bbe\u7684\u7ecf\u5178\u529b\u5b66\u6709\u8bf8\u591a\u4e0d\u540c\u7684\uff0c\u5176\u4e2d\u4e00\u4e2a\u8f83\u5927\u7684\u7a81\u7834\u5373\u662f\u7528\u859b\u5b9a\u8c14\u65b9\u7a0b\u7684\u89e3\u2014\u2014\u6ce2\u51fd\u6570\u6765\u63cf\u8ff0\u5177\u6709\u6ce2\u7c92\u4e8c\u8c61\u6027\u7684\u7269\u8d28\u3002\u7136\u800c\uff0c\u7cbe\u786e\u7684\u859b\u5b9a\u8c14\u65b9\u7a0b\u6c42\u89e3\u5bf9\u4e8e\u590d\u6742\u591a\u4e2a\u7c92\u5b50\u4f53\u7cfb\u800c\u8a00\uff0c\u7279\u522b\u662f\u50cf\u6676\u4f53\u7ed3\u6784\u8fd9\u79cd\u5305\u542b\u51e0\u4e4e\u65e0\u7a77\u4e2a\u5206\u5b50\u3001\u539f\u5b50\u3001\u7535\u5b50\u7684\u4f53\u7cfb\u6765\u8bf4\u7b80\u76f4\u662f\u4e0d\u53ef\u80fd\u7684\u4efb\u52a1\u3002\u597d\u5728\u6750\u6599\u5b66\u4e2d\u5927\u591a\u6570\u60c5\u51b5\u8ba8\u8bba\u7684\u7269\u8d28\u5982\u6676\u4f53\u5177\u6709\u5468\u671f\u6027\uff0c\u7535\u5b50\u7684\u8d28\u91cf\u4e0e\u539f\u5b50\u6838\u76f8\u6bd4\u67d0\u79cd\u7a0b\u5ea6\u4e0a\u53ef\u4ee5\u5ffd\u7565\u4e0d\u8ba1\u7b49\u7279\u70b9\uff0c\u8fd9\u4e9b\u7279\u70b9\u4f7f\u5f97\u5728\u6ee1\u8db3\u6240\u6c42\u89e3\u7684\u7edf\u8ba1\u5b66\u5b8f\u89c2\u7269\u7406\u91cf\u7cbe\u786e\u5ea6\u8981\u6c42\u7684\u60c5\u51b5\u4e0b\u53ef\u4ee5\u9002\u5f53\u91c7\u53d6\u4e00\u4e9b\u8fd1\u4f3c\u30021927\u5e74\u6ce2\u6069\u548c\u5965\u672c\u6d77\u9ed8\u8ba4\u4e3a\u539f\u5b50\u6838\u60ef\u6027\u8d28\u91cf\u8fdc\u5927\u4e8e\u7535\u5b50\uff0c\u56e0\u800c\u5728\u52a8\u91cf\u5b88\u6052\u7684\u524d\u63d0\u4e0b\u540c\u7b49\u65f6\u95f4\u5185\u539f\u5b50\u6838\u7684\u901f\u5ea6\u53d8\u5316\u8fdc\u8fdc\u5c0f\u4e8e\u7535\u5b50\uff0c\u6545\u7535\u5b50\u7684\u8fd0\u52a8\u95ee\u9898\u53ef\u4ee5\u4ee5\u539f\u5b50\u6838\u5750\u6807\u4e3a\u53c2\u8003\u7cfb\uff08\u8fd1\u4f3c\u8ba4\u4e3a\u539f\u5b50\u6838\u51e0\u4e4e\u9759\u6b62\uff09\uff0c\u8fd9\u88ab\u79f0\u4e3a<strong>\u6ce2\u6069<\/strong><strong>&#8211;<\/strong><strong>\u5965\u672c\u6d77\u9ed8\u7edd\u70ed\u8fd1\u4f3c\uff08<\/strong><strong>Born-Oppenheimer approximation<\/strong><strong>\uff09<\/strong>[ii]\uff1b1930\u5e74\uff0c\u54c8\u7279\u91cc\u548c\u4ed6\u7684\u5b66\u751f\u798f\u514b\u8ba4\u4e3a\uff1a\u5177\u6709\u5468\u671f\u6027\u7ed3\u6784\u7684\u6676\u4f53\u4e2d\u4e0d\u540c\u6676\u80de\u540c\u4e00\u4f4d\u7f6e\u4e0a\u7684\u539f\u5b50\u540c\u4e00\u80fd\u6001\u7684\u7535\u5b50\u6ce2\u51fd\u6570\u4ec5\u6709\u76f8\u4f4d\u4e0a\u7684\u5dee\u522b\uff0c\u800c\u8fd9\u79cd\u76f8\u4f4d\u5dee\u522b\u5728\u591a\u4f53\u95ee\u9898\u4e2d\u53ef\u4ee5\u5ffd\u7565\uff0c\u8fd9\u6837\u67d0\u80fd\u6001\u7535\u5b50\u591a\u4f53\u95ee\u9898\u539f\u859b\u5b9a\u8c14\u65b9\u7a0b\u7684\u89e3\u53ef\u4ee5\u7b80\u5316\u4e3a\u5355\u7535\u5b50\u6ce2\u51fd\u6570\u7684\u4e58\u79ef\uff0c\u8fd9\u88ab\u79f0\u4e3a<strong>\u54c8\u7279\u91cc<\/strong><strong>&#8211;<\/strong><strong>\u798f\u514b\u81ea\u6d3d\u573a\u8fd1\u4f3c\uff08Hatree-Fock self consistant field method<\/strong><strong>\uff09<\/strong>[iii]\uff1b\u968f\u540e\uff0c\u79d1\u6069\u548c\u4ed6\u7684\u5b66\u751f\u6c88\u5415\u4e5d\u57281965\u5e74\u524d\u540e\u6307\u51fa\uff1a\u6750\u6599\u4e2d\u7684\u80fd\u91cf\u5206\u4e3a\u539f\u5b50\u6838\u52a8\u80fd\u3001\u539f\u5b50\u6838\u95f4\u76f8\u4e92\u4f5c\u7528\u80fd\u3001\u7535\u5b50\u52a8\u80fd\u3001\u7535\u5b50\u95f4\u76f8\u4e92\u4f5c\u7528\u80fd\u3001\u7535\u5b50-\u539f\u5b50\u6838\u76f8\u4e92\u4f5c\u7528\u80fd\u8fd9\u4e94\u4e2a\u90e8\u5206\uff0c\u5728\u6b64\u57fa\u7840\u4e0a\u9010\u4e00\u5206\u6790\u5e76\u5438\u7eb3\u4e0a\u8ff0\u8fd1\u4f3c\uff0c\u5199\u4e0b\u8457\u540d\u7684<strong>\u79d1\u6069<\/strong><strong>&#8211;<\/strong><strong>\u6c88\u5415\u4e5d\u65b9\u7a0b\uff08Kohn-Sham equation<\/strong><strong>\uff09<\/strong>\u3002\u6b64\u65b9\u7a0b\u4e2d\u4f53\u7cfb\u7684\u54c8\u5bc6\u987f\u7b97\u5b50\u4ec5\u5305\u542b\u539f\u5b50\u5468\u671f\u6027\u52bf\u51fd\u6570\u3001\u7535\u5b50\u52a8\u80fd\u7b97\u7b26\u548c\u7531\u4e8e\u4e0a\u8ff0\u8fd1\u4f3c\u5e26\u6765\u7684\u504f\u5dee\u2014\u2014\u76f8\u4e92\u4ea4\u6362\u80fd\u4e0e\u76f8\u4e92\u5173\u8054\u80fd\uff08exchange &amp; correlation energy\uff09\u3002\u8fd9\u662f\u7b2c\u4e00\u6027\u539f\u7406\u53d1\u5c55\u53f2\u4e0a\u91cd\u8981\u7684\u4e00\u6b65\uff0c\u4e3a\u540e\u6765\u6240\u6709\u7684\u7b2c\u4e00\u6027\u539f\u7406\u5206\u6790\u63d0\u4f9b\u4e86\u89e3\u51b3\u95ee\u9898\u7684\u6846\u67b6\uff0c\u88ab\u8ba4\u4e3a\u662f\u6807\u5fd7\u7740\u7b2c\u4e00\u6027\u539f\u7406\u7684\u8bde\u751f\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-109745\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/11\/102.png\" alt=\"\" width=\"551\" height=\"91\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/11\/102.png 551w, \/\/m.iemloyee.com\/wp-content\/uploads\/2017\/11\/102-300x50.png 300w\" sizes=\"(max-width: 551px) 100vw, 551px\" \/><\/p>\n<p>\u2014\u2014\u539f\u5b50\u5355\u4f4d\u5236\u4e0b\u7684\u79d1\u6069-\u6c88\u5415\u4e5d\u65b9\u7a0b\uff0c\u6b64\u5904\u7b2c\u4e00\u9879\u4e3a\u975e\u76f8\u5bf9\u8bba\u8fd1\u4f3c\u4e0b\u7684\u7535\u5b50\u52a8\u80fd\u7b97\u5b50\uff0c\u7b2c\u4e8c\u9879\u4e3a\u52bf\u51fd\u6570\uff0c\u7b2c\u4e09\u9879\u4e3a\u7535\u5b50\u76f8\u4e92\u4ea4\u6362\u80fd\u4e0e\u76f8\u4e92\u5173\u8054\u80fd,\u4e3a\u5bc6\u5ea6\u51fd\u6570\uff08\u6ce2\u51fd\u6570\uff09\uff0c\u4e3a\u80fd\u91cf\u672c\u5f81\u503c\u3002<\/p>\n<p>\u800c\u540e\uff0c\u79d1\u6069\u4e0e\u6c88\u5415\u4e5d\u53c8\u8fdb\u4e00\u6b65\u5c06\u4f20\u7edf\u859b\u5b9a\u8c14\u65b9\u7a0b\u7684\u89e3\u2014\u2014\u6ce2\u51fd\u6570\u6539\u5199\u4e3a\u7535\u5b50\u7684\u5bc6\u5ea6\u51fd\u6570\uff08density function\uff09\uff0c\u51cf\u5c11\u4e86\u6c42\u89e3\u591a\u7535\u5b50\u4f53\u7cfb\u95ee\u9898\u7684\u81ea\u7531\u5ea6\uff0c\u6b64\u4e3e\u5927\u5927\u51cf\u5c11\u4e86\u6c42\u89e3\u859b\u5b9a\u8c14\u65b9\u7a0b\u7684\u8ba1\u7b97\u91cf[iv]\u3002\u6b64\u5916\u6839\u636e\u6ce1\u5229\u4e0d\u76f8\u5bb9\u539f\u7406\uff08Pauli exclusion principle\uff09\uff0c\u7535\u5b50\u4f5c\u4e3a\u8d39\u7c73\u5b50\u5b8c\u5168\u76f8\u540c\u7684\u80fd\u6001\u4e0a\u4e0d\u80fd\u5bb9\u7eb32\u4e2a\u5b8c\u5168\u76f8\u540c\u7684\u7535\u5b50\uff0c\u8fd9\u4e3a\u6c42\u89e3\u591a\u7535\u5b50\u4f53\u7cfb\u63d0\u4f9b\u4e86\u6cdb\u51fd\u65b9\u6cd5\u7684\u5148\u51b3\u6761\u4ef6\u3002\u7b80\u5355\u5730\u8bf4\uff0c\u5728\u6c42\u89e3\u79d1\u6069-\u6c88\u5415\u4e5d\u65b9\u7a0b\u65f6\u57fa\u6001\u80fd\u6001\u4e00\u5b9a\u62e5\u6709\u6240\u6709\u53ef\u80fd\u89e3\u4e2d\u6700\u5c0f\u7684\u80fd\u7ea7\uff08\u80fd\u91cf\u672c\u5f81\u503c\uff09\uff0c\u56e0\u6b64\u901a\u8fc7\u6cdb\u51fd\u6781\u503c\u7684\u65b9\u6cd5\u6700\u7ec8\u53ef\u4ee5\u6c42\u89e3\u51fa\u8fd9\u4e00\u80fd\u6001\uff08\u5f53\u7136\u4eca\u5929\u7684\u7b97\u6cd5\u5df2\u7ecf\u4e0d\u662f\u5982\u6b64\u539f\u59cb\uff09\u3002\u6709\u4e86\u57fa\u6001\uff08\u80fd\u91cf\u6700\u4f4e\u6001\uff09\uff0c\u80fd\u91cf\u6bd4\u57fa\u6001\u7a0d\u9ad8\uff08\u7b2c\u4e8c\u4f4e\uff09\u7684\u80fd\u6001\u4fbf\u662f\u7b2c\u4e00\u6fc0\u53d1\u6001\uff0c\u8fdb\u800c\u9010\u6b65\u6c42\u89e3\u51fa\u6574\u4e2a\u4f53\u7cfb\u7684\u80fd\u6001\u3002\u6709\u4e86\u80fd\u6001\u4e4b\u540e\u968f\u5373\u5c31\u6709\u5bf9\u5e94\u7684\u5bc6\u5ea6\u51fd\u6570\uff08\u6ce2\u51fd\u6570\uff09\uff0c\u4fbf\u53ef\u539f\u5219\u4e0a\u6c42\u5f97\u4efb\u4f55\u4f53\u7cfb\u7684\u529b\u5b66\u91cf\u3002\u57fa\u4e8e\u91cf\u5b50\u529b\u5b66\u57fa\u672c\u5047\u8bbe\uff0c\u4ece\u4e00\u4e2a\u4f53\u7cfb\u7684\u7ed3\u6784\u51fa\u53d1\uff0c\u5199\u51fa\u79d1-\u6c88\u65b9\u7a0b\u7684\u54c8\u5bc6\u987f\u91cf\uff0c\u5230\u6c42\u89e3\u4f53\u7cfb\u7684\u80fd\u6001\u3001\u5bc6\u5ea6\u51fd\u6570\uff0c\u6700\u540e\u6c42\u5f97\u6240\u9700\u7684\u6240\u6709\u7269\u7406\u91cf\uff0c\u8fd9\u4e00\u8fde\u4e32\u7684\u8fc7\u7a0b\u6784\u6210\u5b8c\u6574\u7684\u7406\u8bba\u4f53\u7cfb\uff0c\u5b8c\u5168\u4e0d\u4f9d\u8d56\u4e8e\u4efb\u4f55\u7ecf\u9a8c\u62df\u5408\u503c\u3001\u5b9e\u9a8c\u6d4b\u91cf\u503c\uff0c\u662f\u4e3a\u7b2c\u4e00\u6027\u539f\u7406\u3002\u79d1\u6069\u3001\u6c88\u5415\u4e5d\u4ee5\u53ca\u5728\u8fd9\u8fc7\u7a0b\u4e2d\u6240\u6709\u6709\u5173\u7269\u7406\u5b66\u5bb6\u6240\u5efa\u7acb\u7684\u8fd9\u5957\u7406\u8bba\u88ab\u79f0\u4e4b\u4e3a\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff0c\u79d1\u6069\u4e5f\u56e0\u6b64\u83b7\u5f97\u4e861998\u5e74\u8bfa\u8d1d\u5c14\u5316\u5b66\u5956\uff08\u4e3b\u8981\u662f\u56e0\u4e3a\u6b64\u7406\u8bba\u5728\u8ba1\u7b97\u5316\u5b66\u4f9d\u7136\u6709\u5de8\u5927\u7684\u7528\u6b66\u4e4b\u5730\u5e76\u4e14\u79d1\u6069\u672c\u4eba\u5728\u5316\u5b66\u9886\u57df\u7684\u8d21\u732e\uff09\u3002<\/p>\n<p>\u79d1\u6069-\u6c88\u5415\u4e5d\u65b9\u7a0b\u662f\u57281965\u5e74\u524d\u540e\u63d0\u51fa\u7684\uff0c\u5f7c\u65f6\u4eba\u7c7b\u7684\u8ba1\u7b97\u80fd\u529b\u6709\u9650\uff0c\u8ba1\u7b97\u673a\u5b66\u79d1\u7684\u53d1\u5c55\u521a\u521a\u7ecf\u8fc7\u840c\u82bd\u9636\u6bb5\uff0c\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u867d\u7136\u63d0\u4f9b\u4e86\u6750\u6599\u5b66\u4e00\u4e2a\u5f3a\u5927\u7684\u89e3\u51b3\u95ee\u9898\u7684\u6b66\u5668\uff0c\u5948\u4f55\u4e07\u4e8b\u4ff1\u5907\u53ea\u6b20\u4e1c\u98ce\u3002\u7b2c\u4e00\u6027\u539f\u7406\u771f\u6b63\u7684\u9ec4\u91d1\u65f6\u671f\u662f\u57281970\u5e74\u4ee3~80\u5e74\u4ee3\u8d85\u7ea7\u8ba1\u7b97\u673a\u7684\u8bde\u751f\u4e4b\u540e\uff0c\u5f3a\u5927\u7684\u8ba1\u7b97\u80fd\u529b\u7ed3\u5408\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u8fdb\u4e00\u6b65\u53d1\u5c55\u4f7f\u5f97\u7b2c\u4e00\u6027\u539f\u7406\u5982\u864e\u6dfb\u7ffc\u3002\u5728\u8ba1\u7b97\u4e2d\u53d1\u73b0\uff0c\u5173\u4e8e\u79d1\u6069-\u6c88\u5415\u4e5d\u65b9\u7a0b\u7684\u7b2c\u4e09\u9879\u2014\u2014\u76f8\u4e92\u5173\u8054\u80fd\u4e0e\u76f8\u4e92\u4ea4\u6362\u80fd\u7684\u53d6\u820d\u3001\u542b\u4e49\u76f4\u63a5\u5f71\u54cd\u4e86\u8ba1\u7b97\u7ed3\u679c\u7684\u53ef\u4fe1\u5ea6\u4e0e\u51c6\u786e\u6027\u3002\u6b32\u77e5\u7b97\u6cd5\u7684\u4f18\u5316\u4e0e\u8d85\u7ea7\u8ba1\u7b97\u673a\u65f6\u4ee3\u7b2c\u4e00\u6027\u539f\u7406\u7684\u540e\u4e8b\u5982\u4f55\uff0c\u4e14\u542c\u4e0b\u56de\u5206\u89e3\u2014\u2014<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-109746\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/11\/103.png\" alt=\"\" width=\"692\" height=\"430\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/11\/103.png 692w, \/\/m.iemloyee.com\/wp-content\/uploads\/2017\/11\/103-300x186.png 300w\" sizes=\"(max-width: 692px) 100vw, 692px\" \/><\/p>\n<p>\u53c2\u8003\u6587\u732e<\/p>\n<p>[i]\u00a0 Vernon Bourke,\u00a0<em>Ethics<\/em>, (New York: The Macmillan Co., 1966), 14.<\/p>\n<p>[ii] \u00a0M. Born; R. Oppenheimer.\u00a0<a href=\"http:\/\/karin.fq.uh.cu\/qct\/Hartree-Fock\/born27.pdf\" target=\"_blank\" rel=\"noopener\">Zur Quantentheorie der Molekeln<\/a>\u00a0(PDF). Annalen der Physik. 1927,\u00a0<strong>389<\/strong>\u00a0(20): 457\u2013484\u00a0[2010-08-05].\u00a0<a href=\"https:\/\/dx.doi.org\/10.1002%2Fandp.19273892002\" target=\"_blank\" rel=\"noopener\">doi:10.1002\/andp.19273892002<\/a>.<\/p>\n<p>[iii] \u00a0Froese Fischer, Charlotte (1987). &#8220;General Hartree-Fock program&#8221;.\u00a0Computer Physics Communication.\u00a0<strong>43<\/strong>\u00a0(3): 355\u2013365.\u00a0<a href=\"https:\/\/en.wikipedia.org\/wiki\/Bibcode\">Bibcode<\/a>:<a href=\"http:\/\/adsabs.harvard.edu\/abs\/1987CoPhC..43..355F\" target=\"_blank\" rel=\"noopener\">1987CoPhC..43..355F<\/a>.\u00a0<a href=\"https:\/\/en.wikipedia.org\/wiki\/Digital_object_identifier\">doi<\/a>:<a href=\"https:\/\/doi.org\/10.1016%2F0010-4655%2887%2990053-1\" target=\"_blank\" rel=\"noopener\">10.1016\/0010-4655(87)90053-1<\/a><\/p>\n<p>[iv] Kohn, Walter; Sham, Lu Jeu. Self-Consistent Equations Including Exchange and Correlation Effects.\u00a0<a href=\"https:\/\/zh.wikipedia.org\/wiki\/Physical_Review\" target=\"_blank\" rel=\"noopener\">Physical Review<\/a>. 1965,\u00a0<strong>140<\/strong>\u00a0(4A): A1133\u2013A1138.\u00a0<a href=\"http:\/\/adsabs.harvard.edu\/abs\/1965PhRv..140.1133K\" target=\"_blank\" rel=\"noopener\">Bibcode:1965PhRv..140.1133K<\/a>.\u00a0<a href=\"https:\/\/dx.doi.org\/10.1103%2FPhysRev.140.A1133\" target=\"_blank\" rel=\"noopener\">doi:10.1103\/PhysRev.140.A1133<\/a><\/p>\n<hr \/>\n<p>\u5982\u679c\u60a8\u4e5f\u60f3\u5728\u6750\u6599\u7814\u7a76\u5e94\u7528\u7b2c\u4e00\u6027\u539f\u7406\uff0c\u6b22\u8fce\u626b\u7801<a href=\"http:\/\/cailiaoren.mikecrm.com\/rZf4Ry\" target=\"_blank\" rel=\"noopener\">\u63d0\u4ea4\u60a8\u7684\u9700\u6c42<\/a>\u3002\u6750\u6599\u4eba\u6750\u6599\u8ba1\u7b97\u79d1\u6280\u987e\u95ee\u53ef\u4e3a\u60a8\u89e3\u5fe7\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-106388\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/10\/20171012204742.png\" alt=\"\" width=\"600\" height=\"600\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2017\/10\/20171012204742.png 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2017\/10\/20171012204742-150x150.png 150w, \/\/m.iemloyee.com\/wp-content\/uploads\/2017\/10\/20171012204742-300x300.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u4f5c\u8005\uff1a \u5f3c\u9a6c\u6e29\uff0c\u6089\u5c3c\u5927\u5b66\u7269\u7406\u535a\u58eb\u4e00\u679a\uff0c\u7b2c\u4e00\u6027\u539f\u7406\u6bbf\u5802\u4e2d\u4e00\u4e2a\u517b\u9a6c\u7684\u5c0f\u5b98\u513f\u3002\u73b0\u4e3a\u6750\u6599\u4eba\u8ba1\u7b97\u79d1\u6280\u987e\u95ee\u3002 \u8bf8\u4f4d\u6750\u6599\u4eba\u7684\u770b\u5b98\uff0c\u4eca\u5929\u8bf7\u968f\u6211\u4e00\u8d77\u804a\u4e00\u804a\u201c\u7b2c\u4e00\u6027\u539f\u7406\u201d\u8fd9\u4e2a\u6750\u6599\u5b66&#8230;<\/p>\n","protected":false},"author":2440,"featured_media":109753,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1187],"tags":[97,2481],"class_list":["post-109742","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-zhuanlan","tag-computation","tag-fp"],"_links":{"self":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/109742"}],"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\/2440"}],"replies":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=109742"}],"version-history":[{"count":14,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/109742\/revisions"}],"predecessor-version":[{"id":109772,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/109742\/revisions\/109772"}],"wp:featuredmedia":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/media\/109753"}],"wp:attachment":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=109742"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=109742"},{"taxonomy":"post_tag","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=109742"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}