Ultrafast Electron Transfer with Symmetrical Quasi-classical Dynamics based on Mapping Hamiltonian and Quantum Dynamics based on ML-MCTDH
文献类型：期刊论文
| 作者 | Zheng, Jie1,2; Xie, Yu3,4 ; Jiang, Sheng-shi3,4; Long, Yun-ze1,2; Ning, Xin1; Lan, Zheng-gang3,4
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| 刊名 | CHINESE JOURNAL OF CHEMICAL PHYSICS
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| 出版日期 | 2017-12-01 |
| 卷号 | 30期号:6页码:800-810 |
| 关键词 | Mapping Hamiltonian Semiclassical Dynamics Nonadiabatic Dynamics |
| ISSN号 | 1674-0068 |
| DOI | 10.1063/1674-0068/30/cjcp1711210 |
| 文献子类 | Article |
| 英文摘要 | Symmetrical quasi-classical (SQC) method based on mapping Hamiltonian is an efficient approach that is potentially useful to treat the nonadiabatic dynamics of very large systems. We try to evaluate the performance of this method in the ultrafast electron transfer processes involving a few of electronic states and a large number of vibrational modes. The multilayer multiconfigurational time-dependent Hartree (ML-MCTDH) method was used to get the accurate dynamical results for benchmark. Although the population dynamics in the longtime limit show differences in the ML-MCTDH and SQC calculations, the SQC method gives acceptable results. |
| WOS关键词 | COMPLEX MOLECULAR-SYSTEMS ; DEPENDENT HARTREE METHOD ; ZERO-POINT ENERGY ; NONADIABATIC DYNAMICS ; RELAXATION DYNAMICS ; PHASE-SPACE ; IMPLEMENTATION ; SIMULATIONS ; WAVEPACKETS ; EXPLORATION |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000423287900024 |
| 出版者 | CHINESE PHYSICAL SOC |
| 资助机构 | National Natural Science Foundation of China(11747170 ; Natural Science Foundation of Shandong Province(JQ201504) ; 21673266 ; 21503248) |
| 源URL | [http://ir.qibebt.ac.cn/handle/337004/10567]  |
| 专题 | 青岛生物能源与过程研究所_仿真模拟团队 |
| 通讯作者 | Xie, Yu; Lan, Zheng-gang |
| 作者单位 | 1.Qingdao Univ, Coll Text Clothing, Ind Res Inst Nonwovens & Tech Text, Qingdao 266071, Peoples R China 2.Qingdao Univ, Coll Phys, Qingdao 266071, Peoples R China 3.Chinese Acad Sci, Key Lab Biobased Mat, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China 4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zheng, Jie,Xie, Yu,Jiang, Sheng-shi,et al. Ultrafast Electron Transfer with Symmetrical Quasi-classical Dynamics based on Mapping Hamiltonian and Quantum Dynamics based on ML-MCTDH[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2017,30(6):800-810. |
| APA | Zheng, Jie,Xie, Yu,Jiang, Sheng-shi,Long, Yun-ze,Ning, Xin,&Lan, Zheng-gang.(2017).Ultrafast Electron Transfer with Symmetrical Quasi-classical Dynamics based on Mapping Hamiltonian and Quantum Dynamics based on ML-MCTDH.CHINESE JOURNAL OF CHEMICAL PHYSICS,30(6),800-810. |
| MLA | Zheng, Jie,et al."Ultrafast Electron Transfer with Symmetrical Quasi-classical Dynamics based on Mapping Hamiltonian and Quantum Dynamics based on ML-MCTDH".CHINESE JOURNAL OF CHEMICAL PHYSICS 30.6(2017):800-810. |
入库方式： OAI收割
来源：青岛生物能源与过程研究所
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