Reduced quantum dynamics with arbitrary bath spectral densities: Hierarchical equations of motion based on several different bath decomposition schemes

doi:10.1063/1.4870035

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	Reduced quantum dynamics with arbitrary bath spectral densities: Hierarchical equations of motion based on several different bath decomposition schemes
	Liu, Hao; Zhu, Lili; Bai, Shuming; Shi, Qiang
刊名	JOURNAL OF CHEMICAL PHYSICS
	2014-04-07
卷号	140 期号:13
ISSN号	0021-9606
DOI	10.1063/1.4870035
英文摘要	We investigated applications of the hierarchical equation of motion (HEOM) method to perform high order perturbation calculations of reduced quantum dynamics for a harmonic bath with arbitrary spectral densities. Three different schemes are used to decompose the bath spectral density into analytical forms that are suitable to the HEOM treatment: (1) The multiple Lorentzian mode model that can be obtained by numerically fitting the model spectral density. (2) The combined Debye and oscillatory Debye modes model that can be constructed by fitting the corresponding classical bath correlation function. (3) A new method that uses undamped harmonic oscillator modes explicitly in the HEOM formalism. Methods to extract system-bath correlations were investigated for the above bath decomposition schemes. We also show that HEOM in the undamped harmonic oscillator modes can give detailed information on the partial Wigner transform of the total density operator. Theoretical analysis and numerical simulations of the spin-Boson dynamics and the absorption line shape of molecular dimers show that the HEOM formalism for high order perturbations can serve as an important tool in studying the quantum dissipative dynamics in the intermediate coupling regime. (C) 2014 AIP Publishing LLC.
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000334577300007
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/50435]
专题	中国科学院化学研究所
通讯作者	Liu, Hao
作者单位	Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Liu, Hao,Zhu, Lili,Bai, Shuming,et al. Reduced quantum dynamics with arbitrary bath spectral densities: Hierarchical equations of motion based on several different bath decomposition schemes[J]. JOURNAL OF CHEMICAL PHYSICS,2014,140(13).
APA	Liu, Hao,Zhu, Lili,Bai, Shuming,&Shi, Qiang.(2014).Reduced quantum dynamics with arbitrary bath spectral densities: Hierarchical equations of motion based on several different bath decomposition schemes.JOURNAL OF CHEMICAL PHYSICS,140(13).
MLA	Liu, Hao,et al."Reduced quantum dynamics with arbitrary bath spectral densities: Hierarchical equations of motion based on several different bath decomposition schemes".JOURNAL OF CHEMICAL PHYSICS 140.13(2014).