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

CORC > 青岛生物能源与过程研究所 > 中国科学院青岛生物能源与过程研究所 > 先进材料理论与模拟团队

	Ultrafast Nonadiabatic Dynamics of Singlet Fission: Quantum Dynamics with the Multilayer Multiconfigurational Time-Dependent Hartree (ML-MCTDH) Method
	Zheng, Jie 1,2; Xie, Yu 1; Jiang, Shengshi 1,3; Lan, Zhenggang 1,2
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2016-01-28
卷号	120 期号:3 页码:1375-1389
英文摘要	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.
WOS标题词	Science & Technology ; Physical Sciences ; Technology
类目[WOS]	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
研究领域[WOS]	Chemistry ; Science & Technology - Other Topics ; Materials Science
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记录号	WOS:000369116100003
公开日期	2016-05-03
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn/handle/337004/7962]
专题	青岛生物能源与过程研究所_先进材料理论与模拟团队
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.