| 使用基于MAPPING哈密顿的对称准经典动力学方法和基于ML-MCTDH的量子动力学方法研究超快电子转移 |
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| 引用本文： | 郑杰,谢宇,江圣世,龙云泽,宁新,兰峥岗. 使用基于MAPPING哈密顿的对称准经典动力学方法和基于ML-MCTDH的量子动力学方法研究超快电子转移[J]. 化学物理学报, 2017, 30(6): 800-810 |
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| 作者姓名： | 郑杰 谢宇 江圣世 龙云泽 宁新 兰峥岗 |
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| 作者单位： | 青岛大学非织造材料与产业用纺织品创新研究院, 青岛 266071;青岛大学物理学院, 青岛 266071,中国科学院青岛生物能源与过程研究所中科院生物基材料重点实验室, 青岛 266101,中国科学院青岛生物能源与过程研究所中科院生物基材料重点实验室, 青岛 266101,青岛大学非织造材料与产业用纺织品创新研究院, 青岛 266071;青岛大学物理学院, 青岛 266071,青岛大学非织造材料与产业用纺织品创新研究院, 青岛 266071,中国科学院青岛生物能源与过程研究所中科院生物基材料重点实验室, 青岛 266101 |
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| 摘 要： |
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| 收稿时间： | 2017-11-14 |
| 修稿时间： | 2017-12-27 |
Ultrafast Electron Transfer with Symmetrical Quasi-classical Dynamics based on Mapping Hamiltonian and Quantum Dynamics based on ML-MCTDH |
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| Jie Zheng,Yu Xie,Sheng-shi Jiang,Yun-ze Long,Xin Ning and Zheng-gang Lan. 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 |
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| Authors: | Jie Zheng Yu Xie Sheng-shi Jiang Yun-ze Long Xin Ning Zheng-gang Lan |
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| Affiliation: | Industrial Research Institute of Nonwovens & Technical Textiles, College of Textiles Clothing, Qingdao University, Qingdao 266071, China;College of Physics, Qingdao University, Qingdao 266071, China,Key Laboratory of Biobased Materials, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao 266101, China;University of Chinese Academy of Sciences, Beijing 100049, China,Key Laboratory of Biobased Materials, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao 266101, China;University of Chinese Academy of Sciences, Beijing 100049, China,Industrial Research Institute of Nonwovens & Technical Textiles, College of Textiles Clothing, Qingdao University, Qingdao 266071, China;College of Physics, Qingdao University, Qingdao 266071, China,Industrial Research Institute of Nonwovens & Technical Textiles, College of Textiles Clothing, Qingdao University, Qingdao 266071, China and Key Laboratory of Biobased Materials, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao 266101, China;University of Chinese Academy of Sciences, Beijing 100049, China |
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| Abstract: | 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. |
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| Keywords: | Mapping Hamiltonian Semiclassical dynamics Nonadiabatic dynamics |
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