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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
郑杰,谢宇,江圣世,龙云泽,宁新,兰峥岗
1.青岛大学非织造材料与产业用纺织品创新研究院, 青岛 266071;2.青岛大学物理学院, 青岛 266071;3.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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DOI:10.1063/1674-0068/30/cjcp1711210
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基金项目:
Ultrafast Electron Transfer with Symmetrical Quasi-classical Dynamics based on Mapping Hamiltonian and Quantum Dynamics based on ML-MCTDH
Jie Zheng1,2, Yu Xie3,4, Sheng-shi Jiang3,4, Yun-ze Long1,2, Xin Ning1, Zheng-gang Lan3,4
1.Industrial Research Institute of Nonwovens & Technical Textiles, College of Textiles Clothing, Qingdao University, Qingdao 266071, China;2.College of Physics, Qingdao University, Qingdao 266071, China;3.Key Laboratory of Biobased Materials, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao 266101, China;4.University of Chinese Academy of Sciences, Beijing 100049, China
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.
Key words:  Mapping Hamiltonian  Semiclassical dynamics  Nonadiabatic dynamics