title: Criteria for the accuracy of small polaron quantum master equation in simulating excitation energy transfer dynamics.
abstract: The small polaron quantum master equation (SPQME) proposed by Jang et al. [J. Chem. Phys. 129, 101104 (2008)] is a promising approach to describe coherent excitation energy transfer dynamics in complex molecular systems. To determine the applicable regime of the SPQME approach, we perform a comprehensive investigation of its accuracy by comparing its simulated population dynamics with numerically exact quasi-adiabatic path integral calculations. We demonstrate that the SPQME method yields accurate dynamics in a wide parameter range. Furthermore, our results show that the accuracy of polaron theory depends strongly upon the degree of exciton delocalization and timescale of polaron formation. Finally, we propose a simple criterion to assess the applicability of the SPQME theory that ensures the reliability of practical simulations of energy transfer dynamics with SPQME in light-harvesting systems.
authors: Department of Chemistry and Center for Quantum Science and Engineering, National Taiwan University, Taipei City 106, Taiwan.
authors: Hung-Tzu
authors: HT
authors: Chang
authors: Department of Physics and Institute of Modern Physics, Ningbo University, Ningbo 315211, China.
authors: Pan-Pan
authors: PP
authors: Zhang
authors: Department of Chemistry and Center for Quantum Science and Engineering, National Taiwan University, Taipei City 106, Taiwan.
authors: Yuan-Chung
authors: YC
authors: Cheng
mesh_terms: D004583:Electrons; D004735:Energy Transfer; D011789:Quantum Theory; D013696:Temperature