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- W2503556051 abstract "We present a scheme for nonadiabatic direct dynamics simulation of Frenkel exciton diffusion in bulk molecular systems. The fluctuations of exciton couplings caused by the molecular motion can crucially influence exciton transport in such materials. This effect can be conveniently taken into account by computing the exciton couplings along molecular dynamics trajectories, as shown recently. In this work, we combine Molecular Dynamics simulations with a Frenkel Hamiltonian into a combined quantum-mechanical/molecular mechanics approach in order to allow for a simultaneous propagation of nuclear and electronic degrees of freedom using nonadiabatic dynamics propagation schemes. To reach the necessary time and length scales, we use classical force-fields and the semiempirical time-dependent density functional tight-binding method in combination with a fragmentation of the electronic structure. Fewest-switches surface-hopping, with adaptions to handle trivial crossings, and the Boltzmann-corrected Ehrenfest method are used to follow the excitonic quantum dynamics according to the classical evolution of the nuclei. As an application, we present the simulation of singlet exciton diffusion in crystalline anthracene, which allows us to address strengths and shortcomings of the presented methodology in detail." @default.
- W2503556051 created "2016-08-23" @default.
- W2503556051 creator A5026196545 @default.
- W2503556051 creator A5071642133 @default.
- W2503556051 date "2016-08-01" @default.
- W2503556051 modified "2023-09-27" @default.
- W2503556051 title "Simulation of Singlet Exciton Diffusion in Bulk Organic Materials" @default.
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- W2503556051 doi "https://doi.org/10.1021/acs.jctc.6b00235" @default.
- W2503556051 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27434173" @default.
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