Sato Yoshihiro
Department of Physics, Gettysburg College, Gettysburg Pennsylvania 17325, USA.
J Chem Phys. 2019 Jun 14;150(22):224108. doi: 10.1063/1.5100881.
Numerical real-time path integration has been a practical method to study a quantum system under the influence of its environment. Performing the path integral computations, however, is a resource-demanding task in general, and implementing it is less straightforward with modern hardware architectures of massively parallel platforms. In this article, a numerical algorithm based on the quasiadiabatic propagator path integral scheme is proposed and shown to scale for systems with large size. As a case study of performance, the quantum dynamics of excitation energy transfer in the Fenna-Matthews-Olson complex is discussed, employing a vibronic model in which the system size can be varied simply by adding vibrational excitations.
数值实时路径积分一直是研究受其环境影响的量子系统的一种实用方法。然而，执行路径积分计算通常是一项资源需求很高的任务，并且在大规模并行平台的现代硬件架构上实现起来不太直接。在本文中，提出了一种基于准绝热传播子路径积分方案的数值算法，并证明其适用于大尺寸系统。作为性能案例研究，讨论了费纳-马修斯-奥尔森复合物中激发能量转移的量子动力学，采用了一种振动电子模型，其中系统大小可以通过简单地添加振动激发来改变。
