A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations

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	A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations
	Song, Linze; Shi, Qiang
刊名	JOURNAL OF CHEMICAL PHYSICS
	2015-05-07
卷号	142 期号:17
英文摘要	We present a new non-perturbative method to calculate the charge carrier mobility using the imaginary time path integral approach, which is based on the Kubo formula for the conductivity, and a saddle point approximation to perform the analytic continuation. The new method is first tested using a benchmark calculation from the numerical exact hierarchical equations of motion method. Imaginary time path integral Monte Carlo simulations are then performed to explore the temperature dependence of charge carrier delocalization and mobility in organic molecular crystals (OMCs) within the Holstein and Holstein-Peierls models. The effects of nonlocal electron-phonon interaction on mobility in different charge transport regimes are also investigated. (C) 2015 AIP Publishing LLC.
收录类别	SCI
语种	英语
公开日期	2015-11-02
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/28007]
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, Linze,Shi, Qiang. A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations[J]. JOURNAL OF CHEMICAL PHYSICS,2015,142(17).
APA	Song, Linze,&Shi, Qiang.(2015).A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations.JOURNAL OF CHEMICAL PHYSICS,142(17).
MLA	Song, Linze,et al."A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations".JOURNAL OF CHEMICAL PHYSICS 142.17(2015).