Physics – Condensed Matter
Scientific paper
2002-05-19
J. Chem. Phys. 118, 179 (2003)
Physics
Condensed Matter
15 pages, 14 figures submitted to the Journal of Chemical Physics
Scientific paper
10.1063/1.1523014
The crossover from nonadiabatic to adiabatic electron transfer has been theoretically studied under a spin-boson model (dissipative two-state system) description. We present numerically exact data for the thermal transfer rate and the time-dependent occupation probabilities in largely unexplored regions of parameter space, using real-time path-integral Monte Carlo simulations. The dynamical sign problem is relieved by employing a variant of the recently proposed multilevel blocking algorithm. We identify the crossover regime between nonadiabatic and adiabatic electron transfer, both in the classical (high-temperature) and the quantum (low-temperature) limit. The electron transfer dynamics displays rich behaviors, including multi-exponential decay and the breakdown of a rate description due to vibrational coherence.
Egger Reinhold
Muehlbacher Lothar
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