论文标题
B850 LH2环的动力学的张量网络路径积分研究具有原子衍生的振动
Tensor Network Path Integral Study of Dynamics in B850 LH2 Ring with Atomistically Derived Vibrations
论文作者
论文摘要
最近引入的多站点张量网络路径积分（MS-TNPI）允许模拟与耗散介质耦合的扩展量子系统。我们使用MS-TNPI来模拟B850型细菌氯粘生（BCHL）环的激子转运和吸收光谱。 MS-TNPI网络被扩展到以说明B850系统的环拓扑。基于分子动力学的精确分子振动和蛋白质支架的描述是通过Feynman-Vernon影响功能的框架进行的。为了将目前的工作与激子图片相关联，通过使用近似和拓扑一致的过渡偶极矩向量对吸收光谱进行探索。用二阶累积近似值显示了这些数值确切的MS-TNPI吸收光谱的比较。还探索了温度对精确光谱的影响。
The recently introduced multisite tensor network path integral (MS-TNPI) allows simulation of extended quantum systems coupled to dissipative media. We use MS-TNPI to simulate the exciton transport and the absorption spectrum of a B850 bacteriochlorophyll (BChl) ring. The MS-TNPI network is extended to account for the ring topology of the B850 system. Accurate molecular dynamics-based description of the molecular vibrations and the protein scaffold is incorporated through the framework of Feynman-Vernon influence functional. To relate the present work with the excitonic picture, an exploration of the absorption spectrum is done by simulating it using approximate and topologically consistent transition dipole moment vectors. Comparison of these numerically exact MS-TNPI absorption spectra are shown with second-order cumulant approximations. The effect of temperature on both the exact and the approximate spectra is also explored.
