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28 March 2024
 
  » arxiv » 1811.0257

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Classical Treatment of Nonadiabatic Dynamics Based on Angular Momentum Mapping Hamiltonian
Jie Zheng ; Yu Xie ; Sheng-shi Jiang ; Yun-ze Long ; Xin Ning ; Zhenggang Lan ;
Date 1 Nov 2018
AbstractThe classical treatment based on the angular momentum mapping Hamiltonian (CAMH) was employed to describe the nonadiabatic dynamics. Here the site-exciton models were selected as typical examples, and the performance of the CAMH dynamical results were evaluated with respect to those of the accurate Multilayer Multiconfigurational Time-Dependent Hartree (ML-MCTDH) quantum dynamics. For the symmetric site-exciton models, the CAMH method gives the very nice description on the time-dependent population dynamics for the slow-bath models, which indicates that the CAMH method may be an interesting and potential dynamical approach in the description of the nonadiabatic dynamics. For asymmetric site-exciton models, the deviation between two dynamics methods is observed. By adding the "zero point" (ZP) correction into the electronic degrees of freedom in the CAMH dynamics, the long-time asymptotic limit can be recovered. Besides the ZP correction for the "electronic" mapping angular momenta, the introduction of the so-called adiabatic renormalization to build the reduced Hamiltonian for the fast-bath modes significantly improves the performance of the CAMH dynamics.
Source arXiv, 1811.0257
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