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Updated: Dec 12, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Study of the exciton dynamics in perylene bisimide (PBI) aggregates with symmetrical quasiclassical dynamics based on
Jie Zheng1, Jiawei Peng, Yu Xie
1Industrial Research Institute of Nonwovens & Technical Textiles, Shandong Center for Engineered Nonwovens (SCEN), College of Textiles Clothing, Qingdao University, Qingdao 266071, China.
Abstract:
The exciton dynamics in one-dimensional stacked PBI (Perylene Bisimide) aggregates was studied with SQC-MM dynamics (Symmetrical Quasiclassical Dynamics based on the Meyer-Miller mapping Hamiltonian). Based on linear vibronic coupling models, one-dimensional PBI aggregates with different lengths were investigated. Based on an investigation of short PBI aggregates (10 sites and 80-140 modes) using both the SQC-MM and ML-MCTDH (multilayer multiconfigurational time-dependent Hartree) methods, we showed that SQC-MM dynamics give a reasonable description of the exciton dynamics for organic PBI aggregates composed of 101 sites and 808 modes. This allows us to employ SQC-MM dynamics in the explicit study of exciton diffusion for long one-dimensional PBI aggregates based on models with different site-site coupling strengths with/without static disorder by including all the involved electronic and vibrational degrees of freedom.
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