Jump to main content
Jump to site search


Initial sampling in symmetrical quasiclassical dynamics based on Li–Miller mapping Hamiltonian

Author affiliations

Abstract

A symmetrical quasiclassical (SQC) dynamics approach based on the Li–Miller (LM) mapping Hamiltonian (SQC-LM) was employed to describe nonadiabatic dynamics. In principle, the different initial sampling procedures may be applied in the SQC-LM dynamics, and the results may be dependent on different initial sampling. We provided various initial sampling approaches and checked their influence. We selected two groups of models including site-exciton models for exciton dynamics and linear vibronic coupling models for conical intersections to test the performance of SQC-LM dynamics with the different initial sampling methods. The results were examined with respect to those of the accurate multiconfigurational time-dependent Hartree (MCTDH) quantum dynamics. For both the models, the SQC-LM method more-or-less gives a reasonable description of the population dynamics, while the influence of the initial sampling approaches on the final results is noticeable. It seems that the suitable initial sampling methods should be determined by the system under study. This indicates that the combination of the SQC-LM method with a suitable sampling approach may be a potential method in the description of nonadiabatic dynamics.

Graphical abstract: Initial sampling in symmetrical quasiclassical dynamics based on Li–Miller mapping Hamiltonian

Back to tab navigation

Publication details

The article was received on 16 Jul 2019, accepted on 11 Nov 2019 and first published on 15 Nov 2019


Article type: Paper
DOI: 10.1039/C9CP03975A
Phys. Chem. Chem. Phys., 2019, Advance Article

  •   Request permissions

    Initial sampling in symmetrical quasiclassical dynamics based on Li–Miller mapping Hamiltonian

    J. Zheng, Y. Xie, S. Jiang, Y. Long, X. Ning and Z. Lan, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP03975A

Search articles by author

Spotlight

Advertisements