约化密度矩阵混合法在电子能量传递中的应用
Reduced density matrix hybrid approach: Application to electronic energy transfer
摘要：
在凝聚相中的电子能量转移，例如发生在光合复合物中的电子能量转移，经常发生在系统和环境的能量尺度相似的情况下。这种情况提供了一个挑战，理论研究，因为大多数方法是准确的，只有当一个特定的能量参数相比，其他的问题。在这里，我们表明，在这些困难的制度，Eschlafest的方法提供了一个很好的起点，由于其能够准确地处理耦合到缓慢的环境模式的能量传递过程的动态描述。为了进一步提高的精度的Escherfest方法，我们使用我们的减少密度矩阵混合框架来处理更快的环境模式量子力学，在微扰主方程的水平。这种结合的方法被证明提供了一个有效的和定量的描述模型二聚体和Fenna-Matthews-Olson复合物中的电子能量转移，并用于调查环境准备对所产生的动力学的影响。
英文摘要：
Electronic energy transfer in the condensed phase, such as that occurring in photosynthetic complexes, frequently occurs in regimes where the energy scales of the system and environment are similar. This situation provides a challenge to theoretical investigation since most approaches are accurate only when a certain energetic parameter is small compared to others in the problem. Here we show that in these difficult regimes, the Ehrenfest approach provides a good starting point for a dynamical description of the energy transfer process due to its ability to accurately treat coupling to slow environmental modes. To further improve on the accuracy of the Ehrenfest approach, we use our reduced density matrix hybrid framework to treat the faster environmental modes quantum mechanically, at the level of a perturbative master equation. This combined approach is shown to provide an efficient and quantitative description of electronic energy transfer in a model dimer and the Fenna-Matthews-Olson complex and is used to investigate the effect of environmental preparation on the resulting dynamics.
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