KMS Qingdao Institute of Biomass Energy and Bioprocess Technology ,CAS
Ultrafast Nonadiabatic Dynamics of Singlet Fission: Quantum Dynamics with the Multilayer Multiconfigurational Time-Dependent Hartree (ML-MCTDH) Method | |
Zheng, Jie1,2; Xie, Yu1; Jiang, Shengshi1,3; Lan, Zhenggang1,2 | |
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. |
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