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Ultrafast Electron Transfer with Symmetrical Quasi-classical Dynamics based on Mapping Hamiltonian and Quantum Dynamics based on ML-MCTDH
Jie Zheng,Yu Xie*,Sheng-shi Jiang,Yun-ze Long,Xin Ning,Zheng-gang Lan*
Author NameAffiliationE-mail
Jie Zheng Industrial Research Institute of Nonwovens & Technical Textiles, College of Textiles Clothing, Qingdao University, Qingdao 266071, China;College of Physics, Qingdao University, Qingdao 266071, China  
Yu Xie* 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 xieyu@qibebt.ac.cn 
Sheng-shi Jiang 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  
Yun-ze Long Industrial Research Institute of Nonwovens & Technical Textiles, College of Textiles Clothing, Qingdao University, Qingdao 266071, China;College of Physics, Qingdao University, Qingdao 266071, China  
Xin Ning Industrial Research Institute of Nonwovens & Technical Textiles, College of Textiles Clothing, Qingdao University, Qingdao 266071, China  
Zheng-gang Lan* 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 lanzg@qibebt.ac.cn 
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
FundProject:
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*
摘要:
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DOI:10.1063/1674-0068/30/cjcp1711210
分类号: