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Ultrafast Electron Transfer with Symmetrical Quasi-classical Dynamics based on Mapping Hamiltonian and Quantum Dynamics based on ML-MCTDH
Zheng, Jie1,2; Xie, Yu3,4; Jiang, Sheng-shi3,4; Long, Yun-ze1,2; Ning, Xin1; Lan, Zheng-gang3,4
2017-12-01
Source PublicationCHINESE JOURNAL OF CHEMICAL PHYSICS
ISSN1674-0068
Volume30Issue:6Pages:800-810
AbstractSymmetrical 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.
SubtypeArticle
KeywordMapping Hamiltonian Semiclassical Dynamics Nonadiabatic Dynamics
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1063/1674-0068/30/cjcp1711210
WOS KeywordCOMPLEX MOLECULAR-SYSTEMS ; DEPENDENT HARTREE METHOD ; ZERO-POINT ENERGY ; NONADIABATIC DYNAMICS ; RELAXATION DYNAMICS ; PHASE-SPACE ; IMPLEMENTATION ; SIMULATIONS ; WAVEPACKETS ; EXPLORATION
Indexed BySCI
Language英语
WOS Research AreaPhysics
Funding OrganizationNational Natural Science Foundation of China(11747170 ; Natural Science Foundation of Shandong Province(JQ201504) ; 21673266 ; 21503248)
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS IDWOS:000423287900024
PublisherCHINESE PHYSICAL SOC
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.qibebt.ac.cn/handle/337004/10568
Collection蛋白质设计研究组
Corresponding AuthorXie, Yu; Lan, Zheng-gang
Affiliation1.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
Recommended Citation
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.
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