Relationship between charge transfer mechanism and quantum coherence has been investigated using a real-time quantum dynamics approach. In the on-the-fly filtered propagator functional path integral simulation, by separating paths that belong to different mechanisms and by integrating contributions of correspondingly sorted paths, it was possible to accurately obtain quantitative contribution of different transport mechanisms. For a 5′-GAGGG-3′ DNA sequence, we analyze charge transfer processes quantitatively such that the governing mechanism alters from coherent to incoherent charge transfer with respect to the friction strength arising from dissipative environments. Although the short DNA sequence requires substantially strong dissipation for completely incoherent hopping transfer mechanism, even a weak system-environment interaction markedly destroys the coherence within the quantum mechanical system and the charge transfer dynamics becomes incoherent to some degree. Based on the forward-backward path deviation analysis, the coherence variation depending on the environment is investigated numerically.
All Science Journal Classification (ASJC) codes
- General Chemistry