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The symmetrical quasi-classical dynamics method based on the Meyer-Millermapping Hamiltonian (MM-SQC) shows the great potential in the treatment of thenonadiabatic dynamics of complex systems. We performed the comprehensivebenchmark calculations to evaluate the performance of the MM-SQC method invarious site-exciton models with respect to the accurate results of quantumdynamics method multilayer multiconfigurational time-dependent Hartree(ML-MCTDH). The parameters of the site-exciton models are chosen to represent afew of prototypes used in the description of photoinduced excitonic dynamicsprocesses in photoharvesting systems and organic solar cells, which include therather board situations with the fast or slow bath and different system-bathcouplings. When the characteristic frequency of the bath is low, the MM-SQCmethod performs extremely well, and it gives almost the identical results tothose of ML-MCTDH. When the fast bath is considered, the deviations existbetween the MM-SQC and ML-MCTDH results if the high-frequency bath modes areimproperly treated by the classical manner. When the so-called adiabaticrenormalization was employed to construct the reduced Hamiltonian by freezinghigh-frequency modes, the MM-SQC dynamics can give the results comparable tothe ML-MCTDH ones. Thus, the MM-SQC method itself provide reasonable results inall test site-exciton models, while the proper treatments of the bath modesmust be employed. The possible dependence of the MM-SQC dynamics on thedifferent initial sampling methods for the nuclear degrees of freedom is alsodiscussed.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Performance Evaluation of the Symmetrical Quasi-Classical Dynamics  Method based on Meyer-Miller Mapping Hamiltonian in the Treatment of  Site-Exciton Models