KMS Qingdao Institute of Biomass Energy and Bioprocess Technology ,CAS
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 |
ISSN | 0021-9606 |
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. |
DOI | 10.1063/1.5047002 |
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 | |
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 |
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. |
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