用量子主方程、原子模拟和量子过程层析成像表征和量化超快量子生物学实验中相干性的作用
Characterization and quantification of the role of coherence in ultrafast quantum biological experiments using quantum master equations, atomistic simulations, and quantum process tomography
摘要：
低温和室温下各种光合复合物中的长寿命电子相干性在理论和实验上都产生了积极的努力，以了解它们的起源并探索它们对生物功能的潜在作用。从实验中得到的超快信号显示了这些相干性的证据，这些相干性来自于对分子极化的许多贡献。量子过程层析成像（QPT）是在量子信息处理的背景下构思的，以表征和理解可控量子系统的一般量子演化，例如在执行量子计算任务时。我们介绍我们的QPT方法的超快实验，并作为一个说明性的例子，将其应用到一个两个生色团子系统的Fenna-Matthews-Olson光合复合物，这是最近被证明具有长寿命的量子相干性的模拟。我们的Fenna-Matthews-Olson模型是使用原子论方法来提取相关参数，用于模拟光合复合物，该方法包括量子力学/分子力学方法结合分子动力学和使用最先进的量子主方程。我们提供了一套方法，允许量化的作用，量子相干性，退相，弛豫和其他基本过程中的能量转移效率在光合复合物，从原子模拟获得的信息的基础上，或使用QPT，直接从实验。结合这套不同的方法的最终目标是提供一种可靠的方法来量化长寿命量子相干性的作用，并获得其原因的原子论见解。
英文摘要：
Long-lived electronic coherences in various photosynthetic complexes at cryogenic and room temperature have generated vigorous efforts both in theory and experiment to understand their origins and explore their potential role to biological function. The ultrafast signals resulting from the experiments that show evidence for these coherences result from many contributions to the molecular polarization. Quantum process tomography (QPT) was conceived in the context of quantum information processing to characterize and understand general quantum evolution of controllable quantum systems, for example while carrying out quantum computational tasks. We introduce our QPT method for ultrafast experiments, and as an illustrative example, apply it to a simulation of a two-chromophore subsystem of the Fenna-Matthews-Olson photosynthetic complex, which was recently shown to have long-lived quantum coherences. Our Fenna-Matthews-Olson model is constructed using an atomistic approach to extract relevant parameters for the simulation of photosynthetic complexes that consists of a quantum mechanics/molecular mechanics approach combined with molecular dynamics and the use of state-of-the-art quantum master equations. We provide a set of methods that allow for quantifying the role of quantum coherence, dephasing, relaxation and other elementary processes in energy transfer efficiency in photosynthetic complexes, based on the information obtained from the atomistic simulations, or, using QPT, directly from the experiment. The ultimate goal of the combination of this diverse set of methodologies is to provide a reliable way of quantifying the role of long-lived quantum coherences and obtain atomistic insight of their causes.
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