Thermally driven polaron transport in conjugated polymers

We present a hybrid quantum-classical simulation of charge-polaron transport in conjugated polymers. The charge, which couples to the angular rotations monomers, is modeled via time-dependent Schr\"odinger equation, while monomers are treated classically Ehrenfest equations motion. In addition, system thermalized by assuming that subject Brownian fluctuations Langevin equation. Charge coupling monomer localizes particle into Landau polaron, thermal causes polaron dynamics. emergent low-energy scale model reorganization energy, ${E}_{r}$, and thus ${T}_{r}={E}_{r}/{k}_{B}$ convenient for low-temperature investigate two types dynamics; both relevant temperatures $T<{T}_{r}$. lower temperature regime remains same quasidiabatic state, corresponding activationless diffusion as crawls stochastically along chain. As raised, however, there cross-over an additional activated transfer process corresponds hopping between diabatic states. show these processes exhibit Landau-Zener type note our general, it equally applies exciton-polaron (i.e., energy) polymers, charge exciton quasi one-dimensional molecular stacks.