Construction of diabatic energy surfaces for LiFH with artificial neural networks
文献类型：期刊论文
| 作者 | Guan, Yafu; Fu, Bina1; Zhang, Dong H. |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2017-12-14 |
| 卷号 | 147期号:22 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.5007031 |
| 文献子类 | Article |
| 英文摘要 | A new set of diabatic potential energy surfaces (PESs) for LiFH is constructed with artificial neural networks (NNs). The adiabatic PESs of the ground state and the first excited state are directly fitted with NNs. Meanwhile, the adiabatic-to-diabatic transformation (ADT) angles (mixing angles) are obtained by simultaneously fitting energy difference and interstate coupling gradients. No prior assumptions of the functional form of ADT angles are used before fitting, and the ab initio data including energy difference and interstate coupling gradients are well reproduced. Converged dynamical results show remarkable differences between adiabatic and diabatic PESs, which suggests the significance of non-adiabatic processes. Published by AIP Publishing. |
| WOS关键词 | NONADIABATIC COUPLING TERMS ; QUANTUM DYNAMICS ; EXCITED-STATES ; CONFIGURATIONAL UNIFORMITY ; DISSOCIATIVE CHEMISORPTION ; MARQUARDT ALGORITHM ; MOLECULAR-SYSTEMS ; NUCLEAR-DYNAMICS ; CHEMISTRY ; CU(111) |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000418350100021 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/168408]  |
| 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 | Fu, Bina |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Guan, Yafu,Fu, Bina,Zhang, Dong H.. Construction of diabatic energy surfaces for LiFH with artificial neural networks[J]. JOURNAL OF CHEMICAL PHYSICS,2017,147(22). |
| APA | Guan, Yafu,Fu, Bina,&Zhang, Dong H..(2017).Construction of diabatic energy surfaces for LiFH with artificial neural networks.JOURNAL OF CHEMICAL PHYSICS,147(22). |
| MLA | Guan, Yafu,et al."Construction of diabatic energy surfaces for LiFH with artificial neural networks".JOURNAL OF CHEMICAL PHYSICS 147.22(2017). |
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。