Convergence of high order memory kernels in the Nakajima-Zwanzig generalized master equation and rate constants: Case study of the spin-boson model
文献类型：期刊论文
| 作者 | Xu, Meng; Yan, Yaming; Liu, Yanying; Shi, Qiang1 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2018-04-28 |
| 卷号 | 148期号:16 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.5022761 |
| 英文摘要 | The Nakajima-Zwanzig generalized master equation provides a formally exact framework to simulate quantum dynamics in condensed phases. Yet, the exact memory kernel is hard to obtain and calculations based on perturbative expansions are often employed. By using the spin-boson model as an example, we assess the convergence of high order memory kernels in the Nakajima-Zwanzig generalized master equation. The exact memory kernels are calculated by combining the hierarchical equation of motion approach and the Dyson expansion of the exact memory kernel. High order expansions of the memory kernels are obtained by extending our previous work to calculate perturbative expansions of open system quantum dynamics [M. Xu et al., J.Chem. Phys. 146, 064102 (2017)]. It is found that the high order expansions do not necessarily converge in certain parameter regimes where the exact kernel show a long memory time, especially in cases of slow bath, weak system-bath coupling, and low temperature. Effectiveness of the Pade and Landau-Zener resummation approaches is tested, and the convergence of higher order rate constants beyond Fermi's golden rule is investigated. Published by AIP Publishing. |
| 语种 | 英语 |
| WOS记录号 | WOS:000431291900001 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/43301]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Shi, Qiang |
| 作者单位 | 1.Chinese Acad Sci, State Key Lab Struct Chem Unstable & Stable Speci, CAS Res Educ Ctr Excellence Mol Sci, Inst Chem,Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xu, Meng,Yan, Yaming,Liu, Yanying,et al. Convergence of high order memory kernels in the Nakajima-Zwanzig generalized master equation and rate constants: Case study of the spin-boson model[J]. JOURNAL OF CHEMICAL PHYSICS,2018,148(16). |
| APA | Xu, Meng,Yan, Yaming,Liu, Yanying,&Shi, Qiang.(2018).Convergence of high order memory kernels in the Nakajima-Zwanzig generalized master equation and rate constants: Case study of the spin-boson model.JOURNAL OF CHEMICAL PHYSICS,148(16). |
| MLA | Xu, Meng,et al."Convergence of high order memory kernels in the Nakajima-Zwanzig generalized master equation and rate constants: Case study of the spin-boson model".JOURNAL OF CHEMICAL PHYSICS 148.16(2018). |
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来源：化学研究所
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