Ultrafast Nonadiabatic Dynamics of Singlet Fission: Quantum Dynamics with the Multilayer Multiconfigurational Time-Dependent Hartree (ML-MCTDH) Method

doi:10.1021/acs.jpcc.5b09921

	Ultrafast Nonadiabatic Dynamics of Singlet Fission: Quantum Dynamics with the Multilayer Multiconfigurational Time-Dependent Hartree (ML-MCTDH) Method
	Zheng, Jie 1,2; Xie, Yu1 ; Jiang, Shengshi 1,3; Lan, Zhenggang 1,2
	2016-01-28
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY C
卷号	120 期号:3 页码:1375-1389
摘要	Singlet fission (SF) is supposed to potentially improve the efficiency of solar energy conversion in organic photovoltaic systems. The multilayer multiconfigurational time-dependent Hartree (ML-MCTDH) method was employed to describe the singlet fission of the pentacene system with a three-state model. The ML-MCTDH result agrees well with the previous simulations using the Redfield theory, the hierarchical equation of motion (HEOM) and the symmetrical quasi-classical (SQC) theory. We carefully investigated the role of vibrational modes with different frequencies in singlet fission dynamics. Interestingly, we observed the important contribution of a few modes with frequency resonance to electronic transition. Such a finding can be understood by revisiting the superexchange mechanism within the framework of Fermis golden rule. As a numerically exact method, ML-MCTDH not only provides an accurate description of the microscopy insight of the SF dynamics but also provides benchmark results to examine the performance of other approximated dynamical methods.
文章类型	Article
WOS标题词	Science & Technology ; Physical Sciences ; Technology
DOI	10.1021/acs.jpcc.5b09921
关键词[WOS]	SOLAR-ENERGY CONVERSION ; CHARGE-TRANSFER DYNAMICS ; PUMP-PROBE SPECTROSCOPY ; PENTACENE THIN-FILMS ; EXCITON FISSION ; ELECTRON-TRANSFER ; POLYCRYSTALLINE PENTACENE ; ORGANIC SEMICONDUCTORS ; CLASSICAL DYNAMICS ; MOLECULAR-DYNAMICS
收录类别	SCI
语种	英语
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
项目资助者	CAS 100 Talent Project ; NSFC(91233106 ; Natural Science Foundation of Shandong Province(JQ201103) ; Key Lab of Nano devices and Nano applications, Suzhou Institute of Nano-Tech and Nano-Bionics, CAS(14HZ03) ; 21503248 ; 21543008)
WOS类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:000369116100003
引用统计
文献类型	期刊论文
条目标识符	http://ir.qibebt.ac.cn/handle/337004/7962
专题	先进材料理论与模拟团队（过去）
作者单位	1.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Key Lab Biobased Mat, Qingdao 266101, Shandong, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Qingdao Univ, Coll Phys, Qingdao 266071, Shandong, Peoples R China
推荐引用方式 GB/T 7714	Zheng, Jie,Xie, Yu,Jiang, Shengshi,et al. Ultrafast Nonadiabatic Dynamics of Singlet Fission: Quantum Dynamics with the Multilayer Multiconfigurational Time-Dependent Hartree (ML-MCTDH) Method[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2016,120(3):1375-1389.
APA	Zheng, Jie,Xie, Yu,Jiang, Shengshi,&Lan, Zhenggang.(2016).Ultrafast Nonadiabatic Dynamics of Singlet Fission: Quantum Dynamics with the Multilayer Multiconfigurational Time-Dependent Hartree (ML-MCTDH) Method.JOURNAL OF PHYSICAL CHEMISTRY C,120(3),1375-1389.
MLA	Zheng, Jie,et al."Ultrafast Nonadiabatic Dynamics of Singlet Fission: Quantum Dynamics with the Multilayer Multiconfigurational Time-Dependent Hartree (ML-MCTDH) Method".JOURNAL OF PHYSICAL CHEMISTRY C 120.3(2016):1375-1389.