A time domain two-particle approximation to calculate the absorption and circular dichroism line shapes of molecular aggregates
文献类型：期刊论文
| 作者 | Song, Kai; Bai, Shuming; Shi, Qiang |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2015-08-14 |
| 卷号 | 143期号:6 |
| 英文摘要 | The hierarchical equations of motion (HEOM) method has recently emerged as an effective approach to simulate linear and nonlinear spectroscopic signals of molecular aggregates in the intermediate coupling regime. However, its application to large systems is still limited when there are a large number of molecules in the molecular aggregate. In this work, we propose a time domain two-particle approximation (TPA) in combination with the HEOM method to calculate the absorption and circular dichroism line shapes of molecular aggregates. The new method is shown to reduce the number of auxiliary density operators (ADOs) significantly for large systems, and a further truncation of the two-bath-set excited terms based on geometric considerations can lead to a linear increase of the number of ADOs with the system size. The validity of the HEOM-TPA method is first tested on one-dimensional model systems. The new method is then applied to calculate the absorption and circular dichroism line shapes of the Photosystem I core complex, as well as the population evolution of the Fenna-Matthews-Olson complex to demonstrate its effectiveness. (C) 2015 AIP Publishing LLC. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2015-10-27 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/27659]  |
| 专题 | 化学研究所_分子动态与稳态结构实验室 |
| 作者单位 | Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Inst Chem, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Song, Kai,Bai, Shuming,Shi, Qiang. A time domain two-particle approximation to calculate the absorption and circular dichroism line shapes of molecular aggregates[J]. JOURNAL OF CHEMICAL PHYSICS,2015,143(6). |
| APA | Song, Kai,Bai, Shuming,&Shi, Qiang.(2015).A time domain two-particle approximation to calculate the absorption and circular dichroism line shapes of molecular aggregates.JOURNAL OF CHEMICAL PHYSICS,143(6). |
| MLA | Song, Kai,et al."A time domain two-particle approximation to calculate the absorption and circular dichroism line shapes of molecular aggregates".JOURNAL OF CHEMICAL PHYSICS 143.6(2015). |
入库方式： OAI收割
来源：化学研究所
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