期刊
JOURNAL OF CHEMICAL PHYSICS
卷 138, 期 1, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4773319
关键词
-
资金
- National Science Foundation of China (NSFC) [20833004, 21073146, 21133007]
A new non-Markovian stochastic Schrodinger equation at finite temperatures is presented to correctly describe charge carrier dynamics in organic molecular crystals. The electron-phonon interactions in both site energies and electronic couplings are incorporated by the time-dependent complex-valued random fluctuations which are generated from corresponding spectral density functions. The approach is thus easily extended to investigate coherent-to-hopping charge transfer in systems with thousands of molecular sites. The capability of present approach is demonstrated by numerical simulations of carrier dynamics in the spin-boson model and a realistic Fenna-Matthews-Olson complex. The results manifest that the non-Markovian effect and complex-valued random forces are essential to guarantee the detailed balance. In an application to a long-chain donor-acceptor system, it is also interesting to find a property of coherent-to-hopping charge transfer from temperature dependence of diffusion coefficients. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4773319]
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