Light-driven phenomena in organic molecular aggregates underpin several mechanisms relevant to optoelectronic applications. Modeling these processes is essential for aiding the design of new materials and optimizing optoelectronic devices. In this review, we cover the use of different atomistic models, excited-state dynamics, and transport approaches for understanding light-activated phenomena in molecular aggregates, including radiative and nonradiative decay pathways. We consider both intra- and intermolecular mechanisms and focus on the role of conical intersections as facilitators of internal conversion. We explore the use of the exciton models for Frenkel and charge transfer states and the electronic structure methods and algorithms commonly applied for excited-state dynamics. Throughout the review, we analyze the approximations employed for the simulation of internal conversion, intersystem crossing, and reverse intersystem crossing rates and analyze the molecular processes behind single fission, triplet-triplet annihilation, Dexter energy transfer, and Förster energy transfer.

中文翻译：

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光电子学分子有机聚集体的激发态建模

有机分子聚集体中的光驱动现象支撑着与光电应用相关的多种机制。对这些过程进行建模对于帮助新材料的设计和优化光电器件至关重要。在这篇综述中，我们介绍了使用不同的原子模型、激发态动力学和传输方法来理解分子聚集体中的光激活现象，包括辐射和非辐射衰变途径。我们考虑分子内和分子间机制，并重点关注圆锥形交叉点作为内部转换促进剂的作用。我们探索了弗兰克尔激子模型和电荷转移态的使用以及通常应用于激发态动力学的电子结构方法和算法。在整个综述中，我们分析了用于模拟内转换、系间窜越和反向系间窜越率的近似方法，并分析了单裂变、三重态-三重态湮灭、德克斯特能量转移和福斯特能量转移背后的分子过程。