Performance evaluation of the symmetrical quasi-classical dynamics method based on Meyer-Miller mapping Hamiltonian in the treatment of site-exciton models

doi:10.1063/1.5047002

	Performance evaluation of the symmetrical quasi-classical dynamics method based on Meyer-Miller mapping Hamiltonian in the treatment of site-exciton models
	Xie, Yu 1,2,3; Zheng, Jie 4; Lan, Zhenggang 1,2,3
刊名	JOURNAL OF CHEMICAL PHYSICS
	2018-11-07
卷号	149 期号:17 页码:14
ISSN号	0021-9606
DOI	10.1063/1.5047002
英文摘要	The symmetrical quasi-classical dynamics method based on the Meyer-Miller mapping Hamiltonian (MM-SQC) shows the great potential in the treatment of the nonadiabatic dynamics of complex systems. We performed the comprehensive benchmark calculations to evaluate the performance of the MM-SQC method in various site-exciton models with respect to the accurate results of quantum dynamics method multilayer multiconfigurational time-dependent Hartree (ML-MCTDH). The parameters of the site-exciton models are chosen to represent a few of prototypes used in the description of photoinduced excitonic dynamics processes in photoharvesting systems and organic solar cells, which include the rather broad situations with the fast or slow bath and different system-bath couplings. When the characteristic frequency of the bath is low, the MM-SQC method performs extremely well, and it gives almost the identical results to those of ML-MCTDH. When the fast bath is considered, the deviations exist between the MM-SQC and ML-MCTDH results if the high-frequency bath modes are improperly treated by the classical manner. When the so-called adiabatic renormalization was employed to construct the reduced Hamiltonian by freezing high-frequency modes, the MM-SQC dynamics can give the results comparable to the ML-MCTDH ones. Thus, the MM-SQC method itself provides reasonable results in all test site-exciton models, while the proper treatments of the bath modes must be employed. The possible dependence of the MM-SQC dynamics on the different initial sampling methods for the nuclear degrees of freedom is also discussed. Published by AIP Publishing.
资助项目	NSFC[21673266] ; NSFC[21503248] ; NSFC[11747170] ; Natural Science Foundation of Shandong Province[ZR2018BB043] ; Postdoctoral Scientific Research Foundation of Qingdao[2017012]
WOS关键词	INITIAL-VALUE REPRESENTATION ; ZERO-POINT ENERGY ; ELECTRONICALLY NONADIABATIC DYNAMICS ; QUANTUM RELAXATION DYNAMICS ; MOLECULAR-DYNAMICS ; PHASE-SPACE ; SINGLET FISSION ; SEMICLASSICAL DESCRIPTION ; TRAJECTORY SIMULATIONS ; GAUSSIAN WAVEPACKETS
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000449558000007
资助机构	NSFC ; Natural Science Foundation of Shandong Province ; Postdoctoral Scientific Research Foundation of Qingdao
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn/handle/337004/11025]
专题	中国科学院青岛生物能源与过程研究所
通讯作者	Lan, Zhenggang
作者单位	1.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Shandong, Peoples R China 2.South China Normal Univ, Environm Res Inst, Guangzhou 510006, Guangdong, Peoples R China 3.South China Normal Univ, MOE Key Lab Theoret Chem Environm, Guangzhou 510006, Guangdong, Peoples R China 4.Qingdao Univ, Coll Text & Clothing, Ind Res Inst Nonwovens & Tech Text, Qingdao 266071, Peoples R China
推荐引用方式 GB/T 7714	Xie, Yu,Zheng, Jie,Lan, Zhenggang. Performance evaluation of the symmetrical quasi-classical dynamics method based on Meyer-Miller mapping Hamiltonian in the treatment of site-exciton models[J]. JOURNAL OF CHEMICAL PHYSICS,2018,149(17):14.
APA	Xie, Yu,Zheng, Jie,&Lan, Zhenggang.(2018).Performance evaluation of the symmetrical quasi-classical dynamics method based on Meyer-Miller mapping Hamiltonian in the treatment of site-exciton models.JOURNAL OF CHEMICAL PHYSICS,149(17),14.
MLA	Xie, Yu,et al."Performance evaluation of the symmetrical quasi-classical dynamics method based on Meyer-Miller mapping Hamiltonian in the treatment of site-exciton models".JOURNAL OF CHEMICAL PHYSICS 149.17(2018):14.