Principals of simulation of ultrafast charge transfer in solution within the multichannel stochastic point-transition model

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• 作者：Alexey E. Nazarov ; Roman G. Fedunov ; Anatoly I. Ivanov ; ^{Anatoly.Ivanov@volsu.ru}
• 关键词：Brownian trajectory ; Surface hopping ; Vibrational manifold
• 刊名：Computer Physics Communications
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：210
• 期：Complete
• 页码：172-180
• 全文大小：498 K
• 卷排序：210

文摘

We introduce bsmKinetic, an implementation of the stochastic multichannel point-transition approach to simulation of the charge transfer kinetics in molecular systems with reorganization of many intramolecular high-frequency vibrational mode in solvents with several relaxation timescales. The software provides simulation of the charge transfer kinetics in the molecular systems with many electronic states involved in photochemical transformations. It also allows simulating the charge transfer occurring in both equilibrium and nonequilibrium regimes. bsmKinetic is open-source software distributed under the terms of the GPL without additional components. Software is implemented on multiple computing platforms. It exploits Matsumoto and Nishimura source code for pseudorandom number generator and a hierarchy of custom parallelization of the stochastic trajectories built on MPI.Program summaryProgram Title:bsmKineticProgram Files doi:http://dx.doi.org/10.17632/ywd9cwzzx9.1Licensing provisions: GPLv3Programming language: C++Supplementary material: MPINature of problem: Simulation of dynamics and kinetics of charge transfer in solution.Solution method: Brownian simulation method for diffusional dynamics, stochastic point-transition approach for electronic and vibronic transitions.Additional comments including Restrictions and Unusual features: Binary search of transition-points for each diffusion step on crosses of vibrational manifolds, initial electron-vibrational distribution includes pump pules characteristics, classical description of the solvent fluctuations, description of the vibronic states in terms of populations ignoring the quantum coherence, usage of the diabatic basis, parabolic terms.Reference:[1]M. Matsumoto, T. Nishimura Dynamic Creation of Pseudorandom Number Generators, in book Monte Carlo and Quasi-Monte Carlo Methods, 1998, Springer, 2000, 56–69.