Brownian simulation algorithm for the coherent optical excitation of electron-donor-acceptor complexes

PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019) Pub Date : 2019-12-10 DOI:10.1063/1.5137918

D. Kononov, S. Feskov

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Abstract

A stochastic model of electron-donor-acceptor complex (EDAC) interacting coherently with a short laser pulse within the charge transfer band is considered in the low-field approximation. An analytical expression for the probability of detection the complex in the excited electronic state is obtained within the perturbation theory in the optical coupling parameter. New computational scheme for numerical simulations of coherent optical excitation in EDACs is proposed. This scheme extends the recrossing-algorithm of the Brownian simulation (RABS) method developed earlier for simulations of nonequilibrium electron transfer within the multimode Zusman/Jortner-Bixon model. The proposed algorithm implies calculations of stochastic trajectories of quasiparticles in multidimensional space of solvent coordinates, as well as transitions between different electronic and vibrational states of EDAC. Applicability conditions and efficiency of the algorithm are discussed.A stochastic model of electron-donor-acceptor complex (EDAC) interacting coherently with a short laser pulse within the charge transfer band is considered in the low-field approximation. An analytical expression for the probability of detection the complex in the excited electronic state is obtained within the perturbation theory in the optical coupling parameter. New computational scheme for numerical simulations of coherent optical excitation in EDACs is proposed. This scheme extends the recrossing-algorithm of the Brownian simulation (RABS) method developed earlier for simulations of nonequilibrium electron transfer within the multimode Zusman/Jortner-Bixon model. The proposed algorithm implies calculations of stochastic trajectories of quasiparticles in multidimensional space of solvent coordinates, as well as transitions between different electronic and vibrational states of EDAC. Applicability conditions and efficiency of the algorithm are discussed.

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电子-供体-受体配合物相干光激发的布朗模拟算法

在低场近似中考虑了电子-供体-受体配合物(EDAC)在电荷转移带内与短激光脉冲相干相互作用的随机模型。利用光学耦合参数中的微扰理论，得到了在激发态探测到配合物的概率的解析表达式。提出了一种新的EDACs相干光激发数值模拟的计算方法。该方案扩展了先前用于模拟多模Zusman/Jortner-Bixon模型内非平衡电子转移的布朗模拟(RABS)方法的重交叉算法。该算法需要计算溶剂坐标多维空间中准粒子的随机轨迹，以及EDAC在不同电子态和振动态之间的跃迁。讨论了该算法的适用条件和效率。在低场近似中考虑了电子-供体-受体配合物(EDAC)在电荷转移带内与短激光脉冲相干相互作用的随机模型。利用光学耦合参数中的微扰理论，得到了在激发态探测到配合物的概率的解析表达式。提出了一种新的EDACs相干光激发数值模拟的计算方法。该方案扩展了先前用于模拟多模Zusman/Jortner-Bixon模型内非平衡电子转移的布朗模拟(RABS)方法的重交叉算法。该算法需要计算溶剂坐标多维空间中准粒子的随机轨迹，以及EDAC在不同电子态和振动态之间的跃迁。讨论了该算法的适用条件和效率。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2019 (ICCMSE-2019)

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