{"id":232351,"date":"2022-01-27T12:56:19","date_gmt":"2022-01-27T04:56:19","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=232351"},"modified":"2022-01-27T09:56:54","modified_gmt":"2022-01-27T01:56:54","slug":"%e6%b1%87%e6%80%bb%e5%b8%b8%e7%94%a8%e7%9a%84%e8%ae%a1%e7%ae%97%e8%bd%af%e4%bb%b6","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=232351","title":{"rendered":"\u6c47\u603b\u5e38\u7528\u7684\u8ba1\u7b97\u8f6f\u4ef6"},"content":{"rendered":"

<\/b>VASP\uff08\u4ed8\u8d39\u5546\u7528\u8f6f\u4ef6\uff09<\/b><\/strong><\/p>\n

\u5b98\u7f51<\/b><\/strong>\uff1ahttps:\/\/www.vasp.at<\/u><\/a><\/p>\n

\u8f6f\u4ef6<\/b><\/strong>\u4ecb\u7ecd<\/b><\/strong>\uff1aVASP\u5168\u79f0Vienna Ab-initio Simulation Package\uff0c\u662f\u7ef4\u4e5f\u7eb3\u5927\u5b66Hafner\u5c0f\u7ec4\u5f00\u53d1\u7684\u8fdb\u884c\u7535\u5b50\u7ed3\u6784\u8ba1\u7b97\u548c\u91cf\u5b50\u529b\u5b66-\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u8f6f\u4ef6\u5305\u3002\u662f\u76ee\u524d\u6750\u6599\u6a21\u62df\u548c\u8ba1\u7b97\u7269\u8d28\u79d1\u5b66\u7814\u7a76\u4e2d\u6700\u6d41\u884c\u7684\u5546\u7528\u8f6f\u4ef6\u4e4b\u4e00\u3002\u4e00\u822c\u91c7\u7528\u5468\u671f\u6027\u8fb9\u754c\u6761\u4ef6\u6765\u5904\u7406\u539f\u5b50\u3001\u5206\u5b50\u3001\u56e2\u7c07\u3001\u7eb3\u7c73\u7ebf\uff0c\u8584\u819c\u3001\u6676\u4f53\u3001\u51c6\u6676\u548c\u81ea\u5b9a\u6027\u6750\u6599\uff0c\u4ee5\u53ca\u8868\u9762\u4f53\u7cfb\u3001\u4ee5\u592a\u4f53\u7cfb\u548c\u56fa\u4f53\uff0c\u53ef\u4ee5\u8ba1\u7b97\u6750\u6599\u7684\u7ed3\u6784\u53c2\u6570\u548c\u6784\u578b\u3001\u72b6\u6001\u65b9\u7a0b\u548c\u529b\u5b66\u6027\u8d28\u3001\u7535\u5b50\u7ed3\u6784\u3001\u5149\u5b66\u3001\u78c1\u5b66\u548c\u6676\u683c\u52a8\u529b\u5b66\u6027\u8d28\u7b49\u7b49\u3002<\/p>\n

\u4e3b\u8981\u529f\u80fd\u548c\u7279\u70b9<\/b><\/strong>\uff1a<\/p>\n

1\u3001\u91c7\u7528\u5468\u671f\u6027\u8fb9\u754c\u6761\u4ef6(\u6216\u8d85\u539f\u80de\u6a21\u578b)\u5904\u7406\u539f\u5b50\u3001\u5206\u5b50\u3001\u56e2\u7c07\u3001\u7eb3\u7c73\u7ebf(\u6216\u7ba1)\u3001\u8584\u819c\u3001\u6676\u4f53\u3001\u51c6\u6676\u548c\u65e0\u5b9a\u6027\u6750\u6599\uff0c\u4ee5\u53ca\u8868\u9762\u4f53\u7cfb\u548c\u56fa\u4f53<\/p>\n

2\u3001\u8ba1\u7b97\u6750\u6599\u7684\u7ed3\u6784\u53c2\u6570(\u952e\u957f,\u952e\u89d2,\u6676\u683c\u5e38\u6570\uff0c\u539f\u5b50\u4f4d\u7f6e\u7b49)\u548c\u6784\u578b<\/p>\n

3\u3001\u8ba1\u7b97\u6750\u6599\u7684\u72b6\u6001\u65b9\u7a0b\u548c\u529b\u5b66\u6027\u8d28(\u4f53\u5f39\u6027\u6a21\u91cf\u548c\u5f39\u6027\u5e38\u6570)<\/p>\n

4\u3001\u8ba1\u7b97\u6750\u6599\u7684\u7535\u5b50\u7ed3\u6784(\u80fd\u7ea7\u3001\u7535\u8377\u5bc6\u5ea6\u5206\u5e03\u3001\u80fd\u5e26\u3001\u7535\u5b50\u6001\u5bc6\u5ea6\u548cELF)<\/p>\n

5\u3001\u8ba1\u7b97\u6750\u6599\u7684\u5149\u5b66\u6027\u8d28<\/p>\n

6\u3001\u8ba1\u7b97\u6750\u6599\u7684\u78c1\u5b66\u6027\u8d28<\/p>\n

7\u3001\u8ba1\u7b97\u6750\u6599\u7684\u6676\u683c\u52a8\u529b\u5b66\u6027\u8d28(\u58f0\u5b50\u8c31\u7b49)<\/p>\n

8\u3001\u8868\u9762\u4f53\u7cfb\u7684\u6a21\u62df(\u91cd\u6784\u3001\u8868\u9762\u6001\u548cSTM\u6a21\u62df)<\/p>\n

9\u3001\u4ece\u5934\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df<\/p>\n

10\u3001\u8ba1\u7b97\u6750\u6599\u7684\u6fc0\u53d1\u6001(GW\u51c6\u7c92\u5b50\u4fee\u6b63)<\/p>\n

Gaussian(\u4ed8\u8d39\u5546\u7528\u8f6f\u4ef6)<\/b><\/strong><\/p>\n

\u5b98\u7f51\uff1a<\/b><\/strong>https:\/\/gaussian.com<\/u><\/p>\n

\u8f6f\u4ef6\u4ecb\u7ecd\uff1a<\/b><\/strong>Gaussian\u8f6f\u4ef6\u662f\u76ee\u524d\u8ba1\u7b97\u5316\u5b66\u9886\u57df\u5185\u6700\u6d41\u884c\u3001\u5e94\u7528\u8303\u56f4\u6700\u5e7f\u7684\u7efc\u5408\u6027\u91cf\u5b50\u5316\u5b66\u8ba1\u7b97\u7a0b\u5e8f\u5305\u3002\u9002\u7528\u4e8eWindows\u3001Mac OS X, Unix\/Linux\u7cfb\u7edf\uff0c\u5b83\u6700\u65e9\u662f\u7531\u7f8e\u56fd\u5361\u5185\u57fa\u6885\u9686\u5927\u5b66\u7684\u7ea6\u7ff0\u00b7\u6ce2\u666e\uff08John. A. Pople, 1998\u5e74\u8bfa\u8d1d\u5c14\u5316\u5b66\u5956\u83b7\u5f97\u8005\uff09\u572860\u5e74\u5ea6\u672b\u300170\u5e74\u4ee3\u521d\u4e3b\u5bfc\u5f00\u53d1\u7684\u3002Gaussian\u8f6f\u4ef6\u57fa\u4e8e\u91cf\u5b50\u529b\u5b66\u800c\u5f00\u53d1\uff0c\u5b83\u81f4\u529b\u4e8e\u628a\u91cf\u5b50\u529b\u5b66\u7406\u8bba\u5e94\u7528\u4e8e\u5b9e\u9645\u95ee\u9898\uff0c\u5b83\u53ef\u4ee5\u901a\u8fc7\u4e00\u4e9b\u57fa\u672c\u547d\u4ee4\u9a8c\u8bc1\u548c\u9884\u6d4b\u76ee\u6807\u4f53\u7cfb\u51e0\u4e4e\u6240\u6709\u7684\u6027\u8d28\u3002\u6b64\u5916\uff0c\u53ef\u89c6\u5316\u8f6f\u4ef6GaussView\u7684\u53d1\u5e03\u53ca\u8ba1\u7b97\u673a\u7684\u5feb\u901f\u53d1\u5c55\u66f4\u662f\u5927\u5927\u964d\u4f4e\u4e86\u7406\u8bba\u8ba1\u7b97\u7684\u95e8\u69db\uff0c\u4f7f\u5f97\u5404\u9886\u57df\u7814\u7a76\u8005\u80fd\u591f\u8f7b\u677e\u4f7f\u7528Gaussian\u7814\u7a76\u548c\u5206\u6790\u5404\u79cd\u79d1\u5b66\u95ee\u9898\u3002<\/p>\n

\u4e3b\u8981\u529f\u80fd\u548c\u7279\u70b9\uff1a<\/b><\/strong><\/p>\n

\u8f6f\u4ef6\u9002\u7528\u4e8e\u57fa\u6001\u548c\u6fc0\u53d1\u6001\u4f53\u7cfb\uff0c\u53ef\u4ee5\u9884\u6d4b\u5468\u671f\u4f53\u7cfb\u7684\u80fd\u91cf\uff0c\u7ed3\u6784\u548c\u5206\u5b50\u8f68\u9053<\/p>\n

\u8fc7\u6e21\u6001\u80fd\u91cf\u548c\u7ed3\u6784<\/p>\n

\u5206\u5b50\u952e\u548c\u53cd\u5e94\u80fd\u91cf<\/p>\n

\u5206\u5b50\u8f68\u9053\uff0c\u539f\u5b50\u7535\u8377\u548c\u7535\u52bf<\/p>\n

\u5206\u5b50\u632f\u52a8\u9891\u7387<\/p>\n

\u6750\u6599\u7684\u7ea2\u5916\u548c\u62c9\u66fc\u5149\u8c31\u6a21\u62df<\/p>\n

\u6750\u6599\u7684\u6838\u78c1\u6027\u8d28\u6a21\u62df<\/p>\n

\u6781\u5316\u7387\u548c\u8d85\u6781\u5316\u7387\u8ba1\u7b97<\/p>\n

\u70ed\u529b\u5b66\u6027\u8d28\u548c\u53cd\u5e94\u8def\u5f84\u8ba1\u7b97<\/p>\n

LAMMPS<\/b><\/strong>\uff08<\/b><\/strong>\u5f00\u6e90\u8f6f\u4ef6<\/b><\/strong>\uff09<\/b><\/strong><\/p>\n

\u5b98\u7f51\uff1a<\/b><\/strong>https:\/\/lammps.sandia.gov\/<\/u><\/p>\n

\u8f6f\u4ef6\u4ecb\u7ecd\uff1a<\/b><\/strong>LAMMPS\u5168\u79f0\u4e3aLarge-scale Atomic\/Molecular Massively Parallel Simulator\uff0c\u53ef\u4ee5\u7ffb\u8bd1\u4e3a\u5927\u89c4\u6a21\u539f\u5b50\u5206\u5b50\u5e76\u884c\u6a21\u62df\u5668\uff0c\u4e3b\u8981\u7528\u4e8e\u5206\u5b50\u52a8\u529b\u5b66\u76f8\u5173\u7684\u4e00\u4e9b\u8ba1\u7b97\u548c\u6a21\u62df\u5de5\u4f5c\u3002Lammps\u7a0b\u5e8f\u8fd0\u884c\u73af\u5883\u4e3a\u5355CPU\u548c\u591aCPU,\u91c7\u7528\u6d88\u606f\u54cd\u5e94\u548c\u6a21\u62df\u57df\u7684\u7a7a\u95f4\u5206\u89e3\u5e76\u884c\u673a\u5236\u3002Lammps\u7a0b\u5e8f\u4ee3\u7801\u5171\u4eab\u548c\u6a21\u5757\u5316\u8bbe\u8ba1\uff0c\u5177\u6709\u529f\u80fd\u6613\u4e8e\u6269\u5145\u7684\u7279\u6027\u3002\u4ece\u5e94\u7528\u4e0a\u6765\u770b\uff0c\u5206\u5b50\u52a8\u529b\u5b66\u6240\u6d89\u53ca\u5230\u7684\u9886\u57df\uff0cLAMMPS\u4ee3\u7801\u4e5f\u90fd\u6d89\u53ca\u5230\u4e86\u3002LAMMPS\u7531\u7f8e\u56fdSandia\u56fd\u5bb6\u5b9e\u9a8c\u5ba4\u5f00\u53d1\uff0c\u4ee5GPL license\u53d1\u5e03\uff0c\u5373\u5f00\u653e\u6e90\u4ee3\u7801\u4e14\u53ef\u4ee5\u514d\u8d39\u83b7\u53d6\u4f7f\u7528\uff0c\u8fd9\u610f\u5473\u7740\u4f7f\u7528\u8005\u53ef\u4ee5\u6839\u636e\u81ea\u5df1\u7684\u9700\u8981\u81ea\u884c\u4fee\u6539\u6e90\u4ee3\u7801\u3002LAMMPS\u53ef\u4ee5\u652f\u6301\u5305\u62ec\u6c14\u6001\uff0c\u6db2\u6001\u6216\u8005\u56fa\u6001\u76f8\u5f62\u6001\u4e0b\u3001\u5404\u79cd\u7cfb\u7efc\u4e0b\u3001\u767e\u4e07\u7ea7\u7684\u539f\u5b50\u5206\u5b50\u4f53\u7cfb\uff0c\u5e76\u63d0\u4f9b\u652f\u6301\u591a\u79cd\u52bf\u51fd\u6570\u3002\u4e14LAMMPS\u6709\u826f\u597d\u7684\u5e76\u884c\u6269\u5c55\u6027\u3002<\/p>\n

\u4e3b\u8981\u529f\u80fd\u548c\u7279\u70b9\uff1a<\/b><\/strong><\/p>\n

\u9002\u7528\u4e8e\u5efa\u6a21\u8f6f\u7269\u8d28\uff0c\u6bd4\u5982\u751f\u7269\u5206\u5b50\u548c\u805a\u5408\u7269<\/p>\n

\u9002\u7528\u4e8e\u56fa\u6001\u6750\u6599\uff0c\u6bd4\u5982\u91d1\u5c5e\u548c\u534a\u5bfc\u4f53<\/p>\n

\u9002\u7528\u4e8e\u7c97\u7c92\u5b50\u548c\u4ecb\u89c2\u6750\u6599<\/p>\n

\u7528\u4e8e\u5efa\u6a21\u539f\u5b50\u3001\u4ecb\u89c2\u3001\u8fde\u7eed\u5c3a\u5ea6\u7269\u8d28<\/p>\n

\u6a21\u62df\u9002\u7528\u6750\u6599\u5728\u4e0d\u540c\u7684\u70ed\u3001\u529b\u5b66\u3001\u5316\u5b66\u6761\u4ef6\u4e0b\u7684\u6027\u8d28\u53d8\u5316<\/p>\n

\u662f\u4e00\u79cd\u7cfb\u7edf\u5316\u65b9\u6cd5\u3002<\/p>\n

CP2K<\/b><\/strong>\uff08<\/b><\/strong>\u5f00\u6e90\u8f6f\u4ef6<\/b><\/strong>\uff09<\/b><\/strong><\/p>\n

\u5b98\u7f51\uff1a<\/b><\/strong>https:\/\/www.cp2k.org<\/u><\/a><\/p>\n

\u8f6f\u4ef6\u4ecb\u7ecd\uff1a<\/b><\/strong>\u00a0CP2K\u4e5f\u662f\u4e00\u6b3e\u8457\u540d\u7684\u4ece\u5934\u7b97\u5206\u5b50\u52a8\u529b\u5b66\u8f6f\u4ef6<\/b><\/strong>\u3002. \u548cCPMD\u5f88\u50cf\uff0c\u5b83\u662f\u7531\u9a6c\u514b\u65af-\u666e\u6717\u514b\u7814\u7a76\u4e2d\u5fc3\u65e9\u57282000\u5e74\u53d1\u8d77\u7684\u4e00\u9879\u7528\u4e8e\u56fa\u4f53\u7269\u7406\u7814\u7a76\u7684\u9879\u76ee\uff0c\u5168\u90e8\u4ee3\u7801\u4f7f\u7528Fortran 95\u5199\u6210\u3002. \u73b0\u5728\u5b83\u5df2\u8f6c\u7531\u82cf\u9ece\u4e16ETH\u548c\u82cf\u9ece\u4e16\u5927\u5b66\u7ef4\u62a4\uff0c\u6210\u4e3a\u4e00\u4e2a\u5f00\u6e90\u7684\u9879\u76ee\uff0c\u9075\u4eceGPL\u534f\u8bae\uff0c\u7528\u6237\u53ef\u4ee5\u4ece\u5176\u5b98\u65b9\u7f51\u7ad9\u4e0b\u8f7d\u5230\u6e90\u4ee3\u7801\u3002. CP2K\u4e5f\u662f\u57fa\u4e8e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba (DFT)\uff0c\u4f46\u4e0eCPMD\u4e0d\u540c\u7684\u662f\uff0c\u5b83\u4e0d\u662f\u5355\u72ec\u91c7\u7528\u5e73\u9762\u6ce2\u57fa\u77e2\uff0c\u800c\u662f\u4f7f\u7528\u6df7\u5408\u7684\u9ad8\u65af\u5e73\u9762\u6ce2\u8fd1\u4f3c (GPW)\u4ee5\u53ca\u591a\u7c92\u5b50\u52bf\uff0c\u53ef\u4ee5\u8ba1\u7b97\u66f4\u5927\u7684\u4f53\u7cfb\u3002<\/p>\n

\u4e3b\u8981\u529f\u80fd\u548c\u7279\u70b9\uff1a<\/b><\/strong><\/p>\n

\u7b2c\u4e00\u539f\u7406\u7535\u5b50\u7ed3\u6784\u8ba1\u7b97\uff0cDFT\u80fd\u91cf\u548c\u529b\uff0cHartree-Fock\u80fd\u91cf\u548c\u529b\uff0cMoeller-Plesset\u4e8c\u9636\u5fae\u6270\u7406\u8bba\uff08MP2\uff09\u80fd\u91cf\u548c\u529b\uff0c\u968f\u673a\u76f8\u4f4d\u8fd1\u4f3c(RPA)\u80fd\u91cf<\/p>\n

\u9002\u7528\u4e8e\u5468\u671f\u8fb9\u754c\u6761\u4ef6\uff0c\u57fa\u96c6\u5305\u62ec\u5404\u79cd\u6807\u51c6\u7684Gaussian\u578b\u8f68\u9053(GTOS), \u8d5d\u52bf\u5e73\u9762\u6ce2(PW)\u4ee5\u53caGaussian\u548c\u5e73\u9762\u6ce2\u6df7\u5408\u57fa(GPW\/GAPW)<\/p>\n

\u5305\u542b\u6a21\u5b88\u6052\u8d5d\u52bf\u3001GTH\u3001\u975e\u7ebf\u6027\u6838\u77eb\u6b63\u8d5d\u52bf\u6216\u8005\u5168\u7535\u5b50\u8ba1\u7b97<\/p>\n

\u5305\u542b\u5f88\u591a\u4ea4\u6362\u5173\u8054\u6cdb\u51fd,\u6bd4\u5982LDA(PADE), BLYP\u4ee5\u53caPBE\uff0c\u540c\u65f6\u4e5f\u53ef\u4ee5\u4f7f\u7528B3LYP\u3001HSE\u7b49\u6742\u5316\u6cdb\u51fd<\/p>\n

\u53ef\u4ee5\u4f7f\u7528DFT-D3 \u7b49\u8272\u6563\u6821\u6b63<\/p>\n

\u901a\u8fc7TDDFPT\u8ba1\u7b97\u6fc0\u53d1\u6001<\/p>\n

\u5305\u542b\u5f88\u591a\u5206\u5b50\u52a8\u529b\u5b66\u65b9\u6cd5\uff0c\u6bd4\u5982Born-Oppenheimer \u5206\u5b50\u52a8\u529b\u5b66(BOMD)\uff0cEhrenfest \u5206\u5b50\u52a8\u529b\u5b66(EMD)\uff0c\u8fd1\u4f3cCar-Parrinello\u5982Langevin Born-Oppenheimer\u5206\u5b50\u52a8\u529b\u5b66<\/p>\n

\u6df7\u5408\u91cf\u5b50\u7ecf\u5178\u6a21\u62df\uff08QM\/MM\uff09<\/p>\n

\u5305\u542b\u7528\u4e8e\u4f30\u8ba1QM\u548cMM\u4e4b\u95f4\u5e93\u4ed1\u76f8\u4e92\u4f5c\u7528\u7684\u5b9e\u7a7a\u95f4\u591a\u91cd\u7f51\u683c\u65b9\u6cd5<\/p>\n

\u7ebf\u6027\u7f29\u653e\u9759\u7535\u8026\u5408\u5904\u7406\u5468\u671f\u6027\u8fb9\u754c\u6761\u4ef6<\/p>\n

\u516d\u3001QUANTUMESPRESSO\uff08\u5f00\u6e90\u8f6f\u4ef6\uff09<\/b><\/strong><\/p>\n

\u5b98\u7f51\uff1a<\/b><\/strong>http:\/\/www.quantum-espresso.org\/<\/u><\/p>\n

\u8f6f\u4ef6\u4ecb\u7ecd\uff1a<\/b><\/strong>ESPRESSO\u610f\u4e3a\u201cop(E)n (S)ource (P)ackage for (R)esearch in (E)lectronic (S)tructure, (S)imulation, and (O)ptimization\u201d\u3002Quantum-ESPRESSO\u8f6f\u4ef6\u5305\u57fa\u4e8e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff0c\u4f7f\u7528\u5e73\u9762\u6ce2\u57fa\u7ec4\u548c\u8d5d\u52bf\u3002<\/p>\n

\u4e3b\u8981\u529f\u80fd\u548c\u7279\u70b9\uff1a<\/b><\/strong><\/p>\n

\u57fa\u6001\u8ba1\u7b97<\/p>\n

\u81ea\u6d3d\u573a\u603b\u80fd\u91cf\uff0c\u529b\uff0c\u548c\u5f20\u91cf<\/p>\n

\u4f7f\u7528\u8fed\u4ee3\u5bf9\u89d2\u6280\u672f\uff0c\u963b\u5c3c\u52a8\u529b\u5b66\uff0c\u548c\u5171\u8f6d\u68af\u5ea6\u8fdb\u884c\u80fd\u91cf\u6700\u5c0f\u5316<\/p>\n

Kohn-Sham\u8f68\u9053,Gamma\u70b9\uff0ck\u70b9\u53d6\u6837\uff0c\u5404\u79cd\u5c55\u5bbd\u6280\u672f\uff08Fermi-Dirac\uff0cGaussian\uff0cMethfessel-Paxton\uff0cMarzari-Vanderbilt\uff09<\/p>\n

\u6a21\u5b88\u6052\u8d5d\u52bf\u548c\u8d85\u8f6f\u8d5d\u52bf\uff0cPAW<\/p>\n

\u4ea4\u6362\u5173\u8054\u6cdb\u51fd\uff1aLDA\uff0cGGA\uff08PW91\uff0cPBE\uff0cB88-P86\uff0cBLYP\uff09\uff0cmeta-GGA\uff0c\u7cbe\u786e\u4ea4\u6362\u6cdb\u51fd\uff0c\u6742\u5316\u6cdb\u51fd<\/p>\n

LDA+U,Berry\u76f8\u6781\u5316<\/p>\n

\u81ea\u65cb\u8f68\u9053\u8026\u5408\u548c\u975e\u5171\u7ebf\u78c1\u6027<\/p>\n

\u6700\u5927\u5c40\u57df\u5316\u51fd\u6570<\/p>\n

\u58f0\u5b50\u9891\u7387\uff0c\u4ee5\u53ca\u4efb\u610f\u6ce2\u77e2\u7684\u672c\u5f81\u77e2<\/p>\n

\u5b8c\u5168\u58f0\u5b50\u8272\u6563\uff0c\u5b9e\u7a7a\u95f4\u7684\u539f\u5b50\u95f4\u529b\u5e38\u6570<\/p>\n

\u5e73\u79fb\u548c\u8f6c\u52a8\u7684\u58f0\u97f3\u6c42\u548c\u89c4\u5219<\/p>\n

\u6709\u6548\u7535\u8377\u548c\u8272\u6563\u5f20\u91cf<\/p>\n

\u7535-\u58f0\u76f8\u4e92\u4f5c\u7528<\/p>\n

\u4e09\u9636\u975e\u8c10\u58f0\u5b50\u5bff\u547d<\/p>\n

\u7ea2\u5916\u548cRaman\u4ea4\u53c9\u90e8\u5206<\/p>\n

EPR\u548cNMR\u5316\u5b66\u4f4d\u79fb<\/p>\n

\u4ece\u5934\u5206\u5b50\u52a8\u529b\u5b66<\/p>\n

Car-Parrinello\u5206\u5b50\u52a8\u529b\u5b66<\/p>\n

Born-Oppenheimer\u5206\u5b50\u52a8\u529b\u5b66<\/p>\n

\u4f7f\u7528\u51c6\u725b\u987fBFGS\u6761\u4ef6\u7684GDIIS<\/p>\n

\u963b\u5c3c\u52a8\u529b\u5b66<\/p>\n

\u79bb\u5b50\u5171\u8f6d\u68af\u5ea6\u6700\u5c0f\u5316<\/p>\n

\u6295\u5f71\u901f\u5ea6Verlet\u7b97\u6cd5<\/p>\n

\u8fc7\u6e21\u6001\u548c\u80fd\u91cf\u6700\u5c0f\u5316<\/p>\n

Born-Oppenheimer NEB<\/p>\n

Born-Oppenheimer\u5f26\u52a8\u529b\u5b66<\/p>\n

W<\/b><\/strong>ien2k<\/b><\/strong>\uff08<\/b><\/strong>\u5546\u7528\u6536\u8d39\u8f6f\u4ef6<\/b><\/strong>\uff09<\/b><\/strong><\/p>\n

\u5b98\u7f51\uff1a<\/b><\/strong>http:\/\/www.wien2k.at\/index.html<\/u><\/p>\n

\u8f6f\u4ef6\u4ecb\u7ecd\uff1a<\/b><\/strong>WIEN2K\u8f6f\u4ef6\u5305\u662f\u76ee\u524d\u4f7f\u7528\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u8ba1\u7b97\u5468\u671f\u6027\u4f53\u7cfb\u7684\u7535\u5b50\u7ed3\u6784\u7684\u6700\u7cbe\u786e\u7684\u8ba1\u7b97\u7a0b\u5e8f\u4e4b\u4e00\u3002 \u5b83\u5728\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u6846\u67b6\u4e0b\u4f7f\u7528\u5c40\u57df (\u81ea\u65cb\uff09\u5bc6\u5ea6\u8fd1\u4f3c (L (S)DA)\u6216\u5e7f\u4e49\u68af\u5ea6\u8fd1\u4f3c (GGA)\uff0c\u91c7\u7528\u5168\u52bf (Full Potential, FP)\u65b9\u6cd5\u548c (\u7ebf\u6027\uff09\u589e\u5e7f\u5e73\u9762\u6ce2 ((L)APW)+\u5c40\u57df\u8f68\u9053 (lo)\u57fa\u7ec4\u3002Wien2k\u662f\u7528\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u8ba1\u7b97\u56fa\u4f53\u7684\u7535\u5b50\u7ed3\u6784\u3002\u5b83\u57fa\u4e8e\u952e\u7ed3\u6784\u8ba1\u7b97\u6700\u51c6\u786e\u7684\u65b9\u6848\u2014\u5b8c\u5168\u52bf\u80fd\uff08\u7ebf\u6027\uff09\u589e\u5e7f\u5e73\u9762\u6ce2((L)APW)+\u5c40\u57df\u8f68\u9053(lo)\u65b9\u6cd5\u3002Wien2K\u8017\u65f6\uff0c\u4f46\u662f\u66f4\u7cbe\u786e\uff0c\u56e0\u6b64\u9884\u6d4b\u7535\u5b50\u7ed3\u6784\uff0c\u5316\u5b66\u952e\u6bd4\u8f83\u51c6\u786e\uff0c\u5176\u4ed6\u6027\u8d28\u7684\u8ba1\u7b97\u4e5f\u5f88\u7cbe\u786e\u3002\u4f53\u7cfb\u4e0d\u5927\uff0c\u53ef\u9009Wien2k\u3002\u5728\u5bc6\u5ea6\u6cdb\u51fd\u4e2d\u53ef\u4ee5\u4f7f\u7528\u5c40\u57df\uff08\u81ea\u65cb\uff09\u5bc6\u5ea6\u8fd1\u4f3c(LDA)\u6216\u5e7f\u4e49\u68af\u5ea6\u8fd1\u4f3c(GGA)\u3002WIEN 2000\u4f7f\u7528\u5168\u7535\u5b50\u65b9\u6848\uff0c\u5305\u542b\u76f8\u5bf9\u8bba\u5f71\u54cd\u3002<\/p>\n

\u4e3b\u8981\u529f\u80fd\u548c\u7279\u70b9\uff1a<\/b><\/strong><\/p>\n

\u952e\u80fd\u548c\u6001\u5bc6\u5ea6\uff0c\u7535\u5b50\u5bc6\u5ea6\u548c\u81ea\u65cb\u5bc6\u5ea6\uff0cX\u5c04\u7ebf\u7ed3\u6784\u56e0\u5b50<\/p>\n

\u603b\u80fd\u91cf\uff0c\u529b\uff0c\u5e73\u8861\u7ed3\u6784\uff0c\u7ed3\u6784\u4f18\u5316\uff0c\u5206\u5b50\u52a8\u529b\u5b66\uff0c\u7535\u573a\u68af\u5ea6<\/p>\n

\u5f02\u6784\u4f53\u4f4d\u79fb\uff0c\u8d85\u7cbe\u7ec6\u573a\uff0c\u81ea\u65cb\u6781\u5316<\/p>\n

\u81ea\u65cb-\u8f68\u9053\u8026\u5408<\/p>\n

X\u5c04\u7ebf\u53d1\u5c04\u548c\u5438\u6536\u8c31<\/p>\n

\u7535\u5b50\u80fd\u91cf\u635f\u5931\u8c31\u8ba1\u7b97\u56fa\u4f53\u7684\u5149\u5b66\u7279\u6027<\/p>\n

\u80fd\u5e26\u548c\u6001\u5bc6\u5ea6<\/p>\n

\u7535\u5b50\u5bc6\u5ea6\u548c\u81ea\u65cb\u5bc6\u5ea6\u3001X\u5c04\u7ebf\u7ed3\u6784\u56e0\u5b50<\/p>\n

LDA,GGA,meta-GGA,LDA+U,\u8f68\u9053\u6781\u5316<\/p>\n

\u4e2d\u5fc3\u5bf9\u79f0\u548c\u975e\u4e2d\u5fc3\u5bf9\u79f0\u6676\u683c\uff0c\u5185\u7f6e230\u4e2a\u7a7a\u95f4\u7fa4<\/p>\n

\u56fe\u5f62\u7528\u6237\u754c\u9762\u548c\u7528\u6237\u6307\u5357<\/p>\n

Abinit<\/b><\/strong>\uff08\u5f00\u6e90\u8f6f\u4ef6\uff09<\/b><\/strong><\/p>\n

\u5b98\u7f51\uff1a<\/b><\/strong>https:\/\/www.abinit.org<\/u><\/p>\n

\u8f6f\u4ef6\u4ecb\u7ecd\uff1a<\/b><\/strong>ABINIT\u662f\u91c7\u7528GNU\u5f00\u653e\u6e90\u4ee3\u7801\u7684\u5f62\u5f0f\u6765\u53d1\u5e03\u7684\uff0c\u53ef\u4ee5\u514d\u8d39\u4e0b\u8f7d\u4f7f\u7528\u3002\u5176\u4e3b\u7a0b\u5e8f\u4f7f\u7528\u8d5d\u52bf\u548c\u5e73\u9762\u6ce2\uff0c\u7528\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u8ba1\u7b97\u603b\u80fd\u91cf\uff0c\u7535\u8377\u5bc6\u5ea6\uff0c\u5206\u5b50\u548c\u5468\u671f\u6027\u56fa\u4f53\u7684\u7535\u5b50\u7ed3\u6784\uff0c\u8fdb\u884c\u51e0\u4f55\u4f18\u5316\u548c\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\uff0c\u7528TDDFT\uff08\u5bf9\u5206\u5b50\uff09\u6216GW\u8fd1\u4f3c\uff08\u591a\u4f53\u5fae\u6270\u7406\u8bba\uff09\u8ba1\u7b97\u6fc0\u53d1\u6001\u3002\u6b64\u5916\u8fd8\u63d0\u4f9b\u4e86\u5927\u91cf\u7684\u5de5\u5177\u7a0b\u5e8f\u3002\u7a0b\u5e8f\u7684\u57fa\u7ec4\u5e93\u5305\u62ec\u4e86\u5143\u7d20\u5468\u671f\u88681-109\u53f7\u6240\u6709\u5143\u7d20\u3002ABINIT\u9002\u4e8e\u56fa\u4f53\u7269\u7406\uff0c\u6750\u6599\u79d1\u5b66\uff0c\u5316\u5b66\u548c\u6750\u6599\u5de5\u7a0b\u7684\u7814\u7a76\uff0c\u5305\u62ec\u56fa\u4f53\uff0c\u5206\u5b50\uff0c\u6750\u6599\u7684\u8868\u9762\uff0c\u4ee5\u53ca\u754c\u9762\uff0c\u5982\u5bfc\u4f53\u3001\u534a\u5bfc\u4f53\u3001\u7edd\u7f18\u4f53\u548c\u91d1\u5c5e\u3002ABINIT\u7684\u4e3b\u7a0b\u5e8f\u4f7f\u7528\u8d5d\u52bf\u548c\u5e73\u9762\u6ce2\uff0c\u7528\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u8ba1\u7b97\u603b\u80fd\u91cf\uff0c\u7535\u8377\u5bc6\u5ea6\uff0c\u5206\u5b50\u548c\u5468\u671f\u6027\u56fa\u4f53\u7684\u7535\u5b50\u7ed3\u6784\uff0c\u8fdb\u884c\u51e0\u4f55\u4f18\u5316\u548c\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\uff0c \u7528TDDFT\uff08\u5bf9\u5206\u5b50\uff09\u6216GW\u8fd1\u4f3c\uff08\u591a\u4f53\u5fae\u6270\u7406\u8bba\uff09\u8ba1\u7b97\u6fc0\u53d1\u6001\u3002\u6b64\u5916\u8fd8\u63d0\u4f9b\u4e86\u5927\u91cf\u7684\u5de5\u5177\u7a0b\u5e8f\u3002\u7a0b\u5e8f\u7684\u57fa\u7ec4\u5e93\u5305\u62ec\u4e86\u5143\u7d20\u5468\u671f\u88681-109\u53f7\u6240\u6709\u5143\u7d20\u3002<\/p>\n

\u4e3b\u8981\u529f\u80fd\u548c\u7279\u70b9\uff1a<\/b><\/strong><\/p>\n

\u53ef\u4ee5\u5904\u7406\u91d1\u5c5e\u548c\u7edd\u7f18\u7cfb\u7edf\u3002<\/p>\n

\u6676\u80de\u53ef\u4ee5\u662f\u6b63\u4ea4\u6216\u8005\u975e\u6b63\u4ea4<\/p>\n

\u7535\u5b50\u4f53\u7cfb\u53ef\u4ee5\u7528\u81ea\u65cb\u6781\u5316\u548c\u81ea\u65cb\u975e\u6781\u5316\u8ba1\u7b97\uff0c\u8ba1\u7b97\u65f6\u53ef\u589e\u52a0\u5c11\u6570\u548c\u591a\u6570\u81ea\u65cb\u5360\u7528\u6570\u7684\u53ef\u80fd\u6027\u4ee5\u53ca\u81ea\u65cb\u7684\u8d77\u59cb\u7ec4\u6001\u3002<\/p>\n

\u603b\u80fd\u91cf\u3001\u529b\u3001\u5e94\u529b\u548c\u7535\u5b50\u7ed3\u6784\u7684\u8ba1\u7b97\u53ef\u4ee5\u8003\u8651\u81ea\u65cb-\u8f68\u9053\u8026\u5408\u3002<\/p>\n

\u5bf9\u5468\u671f\u6027\u4f53\u7cfb\uff0c\u57fa\u4e8eBerry\u76f8\uff0c\u4f7f\u7528\u9002\u5f53\u7684\u54c8\u5bc6\u987f\u91cf\uff0c\u53ef\u4ee5\u5bf9\u7edd\u7f18\u4f53\u65bd\u52a0\u6709\u9650\u7684\u7535\u573a\u3002<\/p>\n

\u8ba1\u7b97\u5185\u90e8\u7535\u5b50\u672c\u5f81\u503c\u3002<\/p>\n

\u53ef\u4ee5\u8f93\u51fa\u8d39\u7c73\u80fd\u7ea7\u9644\u8fd1\u7684\u6001\u7535\u8377\u5bc6\u5ea6\uff0c\u5e76\u63d0\u4f9b\u4e00\u4e2a\u7b80\u5355\u7684\u65b9\u6cd5\u8fdb\u884cSTM\u56fe\u50cf\u8ba1\u7b97\u3002<\/p>\n

\u53ef\u4ee5\u5728\u4efb\u4f55\u70b9\u7684\u4e00\u4e2a\u7403\u4f53\u5185\u8ba1\u7b97\u5206\u89e3DOS\u89d2\u52a8\u91cf\uff0c\u5e76\u63d0\u4f9bSTS\u56fe\u8c31\u5206\u6790\u3002<\/p>\n

\u4f7f\u7528\u53cc\u7ec4\u4efd\u81ea\u6d3dDFT,\u53ef\u4ee5\u8ba1\u7b97\u6b63\u7535\u5b50\u7684\u5bff\u547d\u548c\u6e6e\u6ca1\u7387\uff0c\u5305\u62ec\u529b\u548c\u5e94\u529b\u8ba1\u7b97\u3001LDA\u548cGGA\u3001\u6b63\u5219\u5b88\u6052\u4ee5\u53caPAW\u3002<\/p>\n

\u53ef\u4ee5\u4f7f\u7528\u5c0f\u6ce2\u57fa\u7ec4\u3002<\/p>\n

\u5728PAW\u8ba1\u7b97\u7684\u57fa\u7840\u4e0a\uff0c\u53ef\u4ee5\u4f7f\u7528DFT+U\u8fd1\u4f3c\uff0c\u5305\u62ec\u81ea\u65cb\u6781\u5316\u3001\u81ea\u65cb\u6781\u5316\u548c\u65cb\u91cf\u3002<\/p>\n

\u5728PAW\u8ba1\u7b97\u7684\u57fa\u7840\u4e0a\uff0c\u53ef\u4ee5\u8fdb\u884c\u5c40\u57df\u4ea4\u6362\u8fd1\u4f3c\u3002<\/p>\n

\u53ef\u4ee5\u8ba1\u7b97\u5e94\u529b\uff0c\u6781\u5316\u7387\uff0c\u81ea\u6d3d\u58f0\u5b50\u8ba1\u7b97\u3002<\/p>\n

\u91c7\u7528GW\u8fd1\u4f3c\u8ba1\u7b97\u7535\u79bb\u80fd\u548c\u4eb2\u548c\u80fd\u3002<\/p>\n

\u8ba1\u7b97\u4f7f\u7528\u5e73\u9762\u6ce2\u548c\u8d5d\u52bf<\/p>\n

\u603b\u80fd\u91cf\u7684\u8ba1\u7b97\u4f7f\u7528\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09<\/p>\n

\u81ea\u6d3d\u573a\u8ba1\u7b97\u751f\u6210DFT\u57fa\u6001\uff0c\u4ee5\u53ca\u76f8\u5173\u7684\u80fd\u91cf\u548c\u5bc6\u5ea6<\/p>\n

\u7a0b\u5e8f\u53ef\u4ee5\u4f7f\u7528\u591a\u79cd\u4e0d\u540c\u7684\u8d5d\u52bf<\/p>\n

\u7a0b\u5e8f\u672c\u8eab\u53ef\u4ee5\u5904\u7406\u91d1\u5c5e\u548c\u7edd\u7f18\u4f53\u7cfb<\/p>\n

\u6676\u80de\u53ef\u4ee5\u662f\u6b63\u4ea4\u6216\u8005\u975e\u6b63\u4ea4\u3002\u8ba1\u7b97\u53ef\u4ee5\u8f93\u5165\u4efb\u4f55\u5bf9\u79f0\u6027\u53ca\u76f8\u5e94\u7684k-\u70b9\u96c6<\/p>\n

\u7535\u5b50\u4f53\u7cfb\u53ef\u4ee5\u7528\u81ea\u65cb\u6781\u5316\u548c\u81ea\u65cb\u975e\u6781\u5316\u8ba1\u7b97<\/p>\n

\u603b\u80fd\u91cf\uff0c\u529b\uff0c\u5f20\u91cf\u548c\u7535\u5b50\u7ed3\u6784\u7684\u8ba1\u7b97\u53ef\u4ee5\u8003\u8651\u81ea\u65cb-\u8f68\u9053\u8026\u5408<\/p>\n

\u80fd\u91cf\u53ef\u5206\u89e3\u4e3a\u4e0d\u540c\u7684\u6210\u5206\uff08\u5c40\u57df\u52bf\uff0cXC\uff0cHartree\u2026\uff09<\/p>\n

\u8ba1\u7b97\u5185\u90e8\u7535\u5b50\u672c\u5f81\u503c<\/p>\n

230\u4e2a\u7a7a\u95f4\u7fa4\u548c1191\u4e2aShubnikov\u78c1\u7fa4\u7684\u5bf9\u79f0\u6027\u5206\u6790<\/p>\n

\u7528\u89e3\u6790\u516c\u5f0f\u8ba1\u7b97Hellman-Feynman\u529b<\/p>\n

\u8ba1\u7b97\u5e94\u529b,\u6781\u5316\u548c\u54cd\u5e94<\/p>\n

\u8ba1\u7b97\u8fd1\u4f3c\u7684\u548c\u51c6\u786e\u7684\u78c1\u5316\u7cfb\u6570\u77e9\u9635\u548c\u4ecb\u7535\u77e9\u9635<\/p>\n

\u89e3\u6790\u8ba1\u7b97\u7535\u5b50\u672c\u5f81\u80fd\u91cf\u7684\u5bfc\u6570<\/p>\n

\u8ba1\u7b97\u5149\u5b66\u4f20\u5bfc\u6027<\/p>\n

Born\u6709\u6548\u7535\u8377\u7684\u80fd\u5e26\u5206\u89e3\uff0c\u4ee5\u53ca\u5c40\u57df\u5316\u5f20\u91cf\u7684\u8ba1\u7b97<\/p>\n

CASTEP\uff08\u9650\u5236\u5f00\u6e90\u8f6f\u4ef6\uff0c\u5bf9\u4e8e\u82f1\u56fd\u7814\u7a76\u4eba\u5458\u514d\u8d39\uff0c\u5176\u4ed6\u5730\u533a\u6536\u8d39\uff09<\/b><\/strong><\/p>\n

\u5b98\u7f51\uff1a<\/b><\/strong>http:\/\/www.castep.org\/<\/u><\/p>\n

\u8f6f\u4ef6\u4ecb\u7ecd\uff1a<\/b><\/strong>CASTEP(Cambridge Sequential Total Energy Package)\u662f\u4e00\u4e2a\u57fa\u4e8e\u5bc6\u5ea6\u6cdb\u51fd\u65b9\u6cd5\u7684\u4ece\u5934\u7b97\u91cf\u5b50\u529b\u5b66\u7a0b\u5e8f\u3002\u603b\u80fd\u91cf\u5305\u542b\u52a8\u80fd\u3001\u9759\u7535\u80fd\u548c\u4ea4\u6362\u5173\u8054\u80fd\u4e09\u90e8\u5206\uff0c\u5404\u90e8\u5206\u80fd\u91cf\u90fd\u53ef\u4ee5\u8868\u793a\u6210\u5bc6\u5ea6\u7684\u51fd\u6570\u3002<\/p>\n

\u4e3b\u8981\u529f\u80fd\u548c\u7279\u70b9\uff1a<\/b><\/strong><\/p>\n

\u8ba1\u7b97\u603b\u80fd\u91cf\u3001\u529b\u548c\u5f20\u91cf\uff0c\u5305\u542b\u6216\u4e0d\u5305\u542b\u5185\u90e8\/\u5916\u90e8\u675f\u7f1a\u7684\u51e0\u4f55\u7ed3\u6784\u653e\u677e\uff0c<\/p>\n

NVE\/NVT\/Langevin\u5206\u5b50\u52a8\u529b\u5b66\uff0c<\/p>\n

\u8fc7\u6e21\u6001\u641c\u7d22\uff0c\u5f39\u6027\u7cfb\u6570\uff0c<\/p>\n

\u7528\u7ebf\u6027\u54cd\u5e94\u7406\u8bba\u8ba1\u7b97\u58f0\u5b50\u9891\u7387\u3002<\/p>\n

\u667a\u80fd\u9009\u62e9\u5173\u952e\u53c2\u91cf\uff08\u57fa\u7ec4\uff0cFFT\u7f51\u683c\uff0cK-\u70b9\uff0c\u6536\u655b\u9608\u503c\u2026\u2026\uff09\uff0c\u9009\u62e9\u5c40\u57df\u548c\u975e\u5c40\u57df\u4ea4\u6362-\u76f8\u5173\u6cdb\u51fd\uff0c\u6574\u4e2a\u5468\u671f\u8868\u7684\u8d85\u8f6f\u548c\u5e38\u89c4\u8d5d\u52bf\uff0c\u663e\u793a\u80fd\u5e26\u7ed3\u6784\u3001\u5c40\u57df\u548c\u90e8\u5206\u6001\u5bc6\u5ea6\uff0c\u8ba1\u7b97\u542b\u9891\u4ecb\u7535\u51fd\u6570\u548c\u5149\u5b66\u7279\u6027<\/p>\n

\u4efb\u52a1\u63a7\u5236\u4e0e\u91cd\u65b0\u5f00\u59cb\u8ba1\u7b97\uff1a\u9009\u62e9\u5e76\u884c\u5316\u6570\u636e\u5206\u914d\u65b9\u6848\uff08k\uff0cG\u6216k+G\uff09\uff0c\u9009\u62e9CPU\u6570\u91cf\uff0c\u6307\u5b9a\u670d\u52a1\u5668\uff0c\u76d1\u89c6\u51e0\u4f55\u4f18\u5316\u7684\u80fd\u91cf\u548c\u68af\u5ea6\uff0c\u5347\u7ea7\u7ed3\u6784\uff0c\u6740\u6b7b\u8fdc\u7a0b\u670d\u52a1\u5668\u7684\u4efb\u52a1\uff0c\u91cd\u65b0\u5f00\u59cbSCF\uff0cMD\u548c\u51e0\u4f55\u4f18\u5316<\/p>\n

\u7d2b\u5916\/\u53ef\u89c1\u5149\u8c31\uff0cMulliken\u5e03\u5c45\u548c\u7535\u8377\u5206\u6790\uff0c\u952e\u7ea7\u5206\u6790\uff0c\u663e\u793a\u7535\u8377\u3001\u81ea\u65cb\u4ee5\u53ca\u5f62\u53d8\u5bc6\u5ea6\uff0c\u663e\u793a\u4f53\u7279\u6027\u76843D\u8f6e\u5ed3\u56fe\u548c2D\u622a\u9762\u56fe\uff0c\u8ba1\u7b97\u9759\u6001\u5f39\u6027\u5e38\u6570\uff0c\u58f0\u5b50\u6563\u5c04\uff0c \u603b\u6001\u5bc6\u5ea6\u548c\u6001\u7684\u6295\u5f71\u58f0\u5b50\u5bc6\u5ea6\uff0c\u70ed\u52a8\u529b\u5b66\u7279\u6027\uff08\u751f\u6210\u70ed\uff0c\u81ea\u7531\u80fd\uff0c\u7113\uff0c\u71b5\uff0cDebye\u6e29\u5ea6\uff09\uff0c\u6750\u6599\u7f3a\u9677\u7684\u7279\u6027\uff0c\u663e\u793a\u80fd\u5e26\uff0c\u75283D\u5f62\u5f0f\u663e\u793a\u4f53\u7cfb\u7684\u7535\u8377\u5bc6\u5ea6\u548c\u6ce2\u51fd\uff0c\u5b8f\u89c2\u7f3a\u9677\u7684\u7279\u6027\uff08\u5982\u65ad\u88c2\uff0c\u6676\u7c92\u8fb9\u754c\uff09<\/p>\n

\u5176\u5b83\uff1a\u591a\u4e2ak-\u70b9\uff0c\u5b9e\u7a7a\u95f4\u6216\u8005\u5012\u7a7a\u95f4\u7684\u8d5d\u52bf\u8868\u793a\uff0c\u5b8c\u5168\u4f7f\u7528\u5bf9\u79f0\u6027\u51cf\u5c11k-\u70b9\u96c6\u5408\uff0cSCF\u9009\u9879\uff1aDIIS\uff0c\u5bc6\u5ea6\u6df7\u5408\uff0csmearing<\/p>\n

\u53ef\u8bbe\u7f6e\u81ea\u65cb\u6001\uff0c\u7528\u4e8e\u6a21\u62df\u78c1\u6027\u4f53\u7cfb<\/p>\n

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