Ultrafast Electron Transfer with Symmetrical Quasi-classical Dynamics based on Mapping Hamiltonian and Quantum Dynamics based on ML-MCTDH

doi:10.1063/1674-0068/30/cjcp1711210

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	Ultrafast Electron Transfer with Symmetrical Quasi-classical Dynamics based on Mapping Hamiltonian and Quantum Dynamics based on ML-MCTDH
	Zheng, Jie 1,2; Xie, Yu 3,4; Jiang, Sheng-shi 3,4; Long, Yun-ze 1,2; Ning, Xin 1; Lan, Zheng-gang 3,4
刊名	CHINESE JOURNAL OF CHEMICAL PHYSICS
	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
出版者	CHINESE PHYSICAL SOC
WOS记录号	WOS:000423287900024
资助机构	National Natural Science Foundation of China(11747170 ; Natural Science Foundation of Shandong Province(JQ201504) ; 21673266 ; 21503248)
内容类型	期刊论文
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.