Construction of reactive potential energy surfaces with Gaussian process regression: active data selection
文献类型：期刊论文
| 作者 | Zhang, Dong H.3; Guan, Yafu1,2,3; Yang, Shuo1,2,3 |
| 刊名 | MOLECULAR PHYSICS
 |
| 出版日期 | 2018 |
| 卷号 | 116期号:7-8页码:823-834 |
| 关键词 | Potential Energy Surface Gaussian Process Regression Active Learning |
| ISSN号 | 0026-8976 |
| DOI | 10.1080/00268976.2017.1407460 |
| 文献子类 | Article |
| 英文摘要 | Gaussian process regression (GPR) is an efficient non-parametric method for constructing multi-dimensional potential energy surfaces (PESs) for polyatomic molecules. Since not only the posterior mean but also the posterior variance can be easily calculated, GPR provides a well-established model for active learning, through which PESs can be constructed more efficiently and accurately. We propose a strategy of active data selection for the construction of PESs with emphasis on low energy regions. Through three-dimensional (3D) example of H-3, the validity of this strategy is verified. The PESs for two prototypically reactive systems, namely, H + H2O H-2 + OH reaction and H + CH4 H-2 + CH3 reaction are reconstructed. Only 920 and 4000 points are assembled to reconstruct these two PESs respectively. The accuracy of the GP PESs is not only tested by energy errors but also validated by quantum scattering calculations. |
| WOS关键词 | NEURAL-NETWORK APPROACH ; QUANTUM DYNAMICS ; DISSOCIATIVE CHEMISORPTION ; INTERPOLATION ; SIMULATIONS ; SCATTERING ; CU(111) ; H2O |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000430050600005 |
| 出版者 | TAYLOR & FRANCIS LTD |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/169062]  |
| 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 | Zhang, Dong H.,Guan, Yafu,Yang, Shuo. Construction of reactive potential energy surfaces with Gaussian process regression: active data selection[J]. MOLECULAR PHYSICS,2018,116(7-8):823-834. |
| APA | Zhang, Dong H.,Guan, Yafu,&Yang, Shuo.(2018).Construction of reactive potential energy surfaces with Gaussian process regression: active data selection.MOLECULAR PHYSICS,116(7-8),823-834. |
| MLA | Zhang, Dong H.,et al."Construction of reactive potential energy surfaces with Gaussian process regression: active data selection".MOLECULAR PHYSICS 116.7-8(2018):823-834. |
入库方式： OAI收割
来源：大连化学物理研究所
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