First-principles quantum and quantum-classical simulations of exciton diffusion in semiconducting polymer chains at finite temperature.
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DOI: 10.1021/acs.jctc.0c00351
Abstract: We report on first-principles quantum-dynamical and quantum-classical simulations of photoinduced exciton dynamics in oligothiophene chain segments, representative of intra-chain exciton migration in the poly(3-hexylthiophene) (P3HT) polymer. Following up on our recent study [Binder and Burghardt,… read more here.
Keywords: temperature; diffusion; quantum classical; principles quantum ... See more keywords