QIBEBT-IR
Performance evaluation of the symmetrical quasi-classical dynamics method based on Meyer-Miller mapping Hamiltonian in the treatment of site-exciton models
Xie, Yu1,2,3; Zheng, Jie4; Lan, Zhenggang1,2,3
2018-11-07
发表期刊JOURNAL OF CHEMICAL PHYSICS
ISSN0021-9606
卷号149期号:17页码:14
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.
DOI10.1063/1.5047002
关键词[WOS]INITIAL-VALUE REPRESENTATION ; ZERO-POINT ENERGY ; ELECTRONICALLY NONADIABATIC DYNAMICS ; QUANTUM RELAXATION DYNAMICS ; MOLECULAR-DYNAMICS ; PHASE-SPACE ; SINGLET FISSION ; SEMICLASSICAL DESCRIPTION ; TRAJECTORY SIMULATIONS ; GAUSSIAN WAVEPACKETS
语种英语
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研究方向Chemistry ; Physics
项目资助者NSFC ; Natural Science Foundation of Shandong Province ; Postdoctoral Scientific Research Foundation of Qingdao
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000449558000007
出版者AMER INST PHYSICS
引用统计
被引频次:18[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.qibebt.ac.cn/handle/337004/11026
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
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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.
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