Correcting the systematic error of the density functional theory calculation: the alternate combination approach of genetic algorithm and neural network
文献类型：期刊论文
| 作者 | Wang Ting-Ting1,2; Li Wen-Long2; Chen Zhang-Hui1; Miao Ling2 |
| 刊名 | Chinese physics b
 |
| 出版日期 | 2010-07-01 |
| 卷号 | 19期号:7页码:8 |
| 关键词 | Density functional theory Neural network Genetic algorithm Alternate combination |
| ISSN号 | 1674-1056 |
| 通讯作者 | Chen zhang-hui(zhanghuichen88@gmail.com) |
| 英文摘要 | The alternate combinational approach of genetic algorithm and neural network (agann) has been presented to correct the systematic error of the density functional theory (dft) calculation. it treats the dft as a black box and models the error through external statistical information. as a demonstration, the agann method has been applied in the correction of the lattice energies from the dft calculation for 72 metal halides and hydrides. through the agann correction, the mean absolute value of the relative errors of the calculated lattice energies to the experimental values decreases from 4.93% to 1.20% in the testing set. for comparison, the neural network approach reduces the mean value to 2.56%. and for the common combinational approach of genetic algorithm and neural network, the value drops to 2.15%. the multiple linear regression method almost has no correction effect here. |
| WOS关键词 | LINEAR-REGRESSION CORRECTION ; TRAINING SET ; ELECTRON-GAS ; PREDICTION ; APPROXIMATION ; DESCRIPTORS ; ACCURATE ; ENERGY ; HEAT |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000280186500070 |
| 出版者 | IOP PUBLISHING LTD |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2427827 |
| 专题 | 半导体研究所 |
| 通讯作者 | Chen Zhang-Hui |
| 作者单位 | 1.Chinese Acad Sci, Inst Semicond, State Key Lab Superlattices & Microstruct, Beijing 100083, Peoples R China 2.Huazhong Univ Sci & Technol, Dept Elect Sci & Technol, Wuhan 430074, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang Ting-Ting,Li Wen-Long,Chen Zhang-Hui,et al. Correcting the systematic error of the density functional theory calculation: the alternate combination approach of genetic algorithm and neural network[J]. Chinese physics b,2010,19(7):8. |
| APA | Wang Ting-Ting,Li Wen-Long,Chen Zhang-Hui,&Miao Ling.(2010).Correcting the systematic error of the density functional theory calculation: the alternate combination approach of genetic algorithm and neural network.Chinese physics b,19(7),8. |
| MLA | Wang Ting-Ting,et al."Correcting the systematic error of the density functional theory calculation: the alternate combination approach of genetic algorithm and neural network".Chinese physics b 19.7(2010):8. |
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来源：半导体研究所
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