Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 132, Issue 8, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3328107
Keywords
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Funding
- NSFC [20733006, 20873157]
- Chinese Academy of Sciences [KJCX2.YW.H17]
- Hundred Talents Project
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We present a nonperturbative quantum master equation to investigate charge carrier transport in organic molecular crystals based on the Liouville space hierarchical equations of motion method, which extends the previous stochastic Liouville equation and generalized master equation methods to a full quantum treatment of the electron-phonon coupling. Diffusive motion of charge carriers in a one-dimensional model in the presence of nonlocal electron-phonon coupling was studied, and two different charge carrier diffusion mechanisms are observed for large and small average intermolecular couplings. The new method can also find applications in calculating spectra and energy transfer in various types of quantum aggregates where the perturbative treatments fail. (C) 2010 American Institute of Physics. [doi:10.1063/1.3328107]
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