Application of Clustering Algorithms to Partitioning Configuration Space in Fitting Reactive Potential Energy Surfaces
文献类型：期刊论文
| 作者 | Yang, Shuo; Zhang, Dong H.2; Guan, Yafu |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2018-03-29 |
| 卷号 | 122期号:12页码:3140-3147 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/acs.jpca.8b00859 |
| 文献子类 | Article |
| 英文摘要 | A large number of energy points add great difficulty to construct reactive potential energy surfaces (PES). To alleviate this, exemplar-based clustering is applied to partition the configuration space into several smaller parts. The PES of each part can be constructed easily and the global PES is obtained by connecting all of the PESs of small parts. This divide and conquer strategy is first demonstrated in the fitting of PES for OH3 with Gaussian process regression (GPR) and further applied to construct PESs for CH5 and O +CH4 with artificial neural networks (NN). The accuracy of PESs is tested by fitting errors and direct comparisons with previous PESs in dynamically important regions. As for OH3 and CH5, quantum scattering calculations further validate the global accuracy of newly fitted PESs. The results suggest that partitioning the configuration space by clustering provides a simple and useful method for the construction of PESs for systems that require a large number of energy points. |
| WOS关键词 | NEURAL-NETWORK APPROACH ; DISSOCIATIVE CHEMISORPTION ; QUANTUM DYNAMICS ; INTERPOLATION ; CU(111) ; MODELS ; H2O |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000429080300005 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/169050]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Zhang, Dong H. |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, Shuo,Zhang, Dong H.,Guan, Yafu. Application of Clustering Algorithms to Partitioning Configuration Space in Fitting Reactive Potential Energy Surfaces[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2018,122(12):3140-3147. |
| APA | Yang, Shuo,Zhang, Dong H.,&Guan, Yafu.(2018).Application of Clustering Algorithms to Partitioning Configuration Space in Fitting Reactive Potential Energy Surfaces.JOURNAL OF PHYSICAL CHEMISTRY A,122(12),3140-3147. |
| MLA | Yang, Shuo,et al."Application of Clustering Algorithms to Partitioning Configuration Space in Fitting Reactive Potential Energy Surfaces".JOURNAL OF PHYSICAL CHEMISTRY A 122.12(2018):3140-3147. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。