Tensor Network Path Integral Study of Dynamics in B850 LH2 Ring with Atomistically Derived Vibrations,Journal of Chemical Theory and Computation

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Tensor Network Path Integral Study of Dynamics in B850 LH2 Ring with Atomistically Derived Vibrations
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2022-06-22 , DOI: 10.1021/acs.jctc.2c00163
Amartya Bose ₁ , Peter L Walters _{2,

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Affiliation

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.

中文翻译：

具有原子推导振动的 B850 LH2 环动力学张量网络路径积分研究

最近引入的多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 细菌叶绿素 (BChl) 环的激子传输和吸收光谱。MS-TNPI 网络经过扩展以适应 B850 系统的环形拓扑。通过 Feynman-Vernon 影响函数的框架结合了基于分子振动和蛋白质支架的准确分子动力学描述。为了将目前的工作与激子图像联系起来，通过使用近似和拓扑一致的跃迁偶极矩向量对其进行模拟来完成对吸收光谱的探索。这些数值精确的 MS-TNPI 吸收光谱的比较显示为二阶累积量近似值。

更新日期：2022-06-22

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