184 citations · 309 across the 12 of their papers we have counts for
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Initial Sampling in Symmetrical Quasiclassical Dynamics Based on Li-Miller Mapping Hamiltonian
Jie Zheng, Yu Xie, Sheng-shi Jiang +3
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 diff…
Performance of trajectory surface hopping method in the treatment of ultrafast intersystem crossing dynamics
Jiawei Peng, Yu Xie, Deping Hu +1
We carried out extensive studies to examine the performance of the fewest-switches surface hopping method in the description of the ultrafast intersystem crossing dynamic of variou…
Analysis of Trajectory Similarity and Configuration Similarity in On-the-Fly Surface-Hopping Simulation on Multi-Channel Nonadiabatic Photoisomerization Dynamics
Xusong Li, Deping Hu, Yu Xie +1
We propose an 'automatic' approach to analyze the results of the on-the-fly trajectory surface hopping simulation on the multi-channel nonadiabatic photoisomerization dynamics by c…
Performance Evaluation of the Symmetrical Quasi-Classical Dynamics Method based on Meyer-Miller Mapping Hamiltonian in the Treatment of Site-Exciton Models
Yu Xie, Jie Zheng, Zhenggang Lan
The symmetrical quasi-classical dynamics method based on the Meyer-Miller mapping Hamiltonian (MM-SQC) shows the great potential in the treatment of the nonadiabatic dynamics of co…
Inclusion of machine learning kernel ridge regression potential energy surfaces in on-the-fly nonadiabatic molecular dynamics simulation
Deping Hu, Yu Xie, Xusong Li +2
We discuss a theoretical approach that employs machine learning potential energy surfaces (ML-PESs) in the nonadiabatic dynamics simulation of polyatomic systems by taking 6-aminop…