3 citations · 7 across the 4 of their papers we have counts for
9 papers
Automatic Evolution of Machine-Learning based Quantum Dynamics with Uncertainty Analysis
Kunni Lin, Jiawei Peng, Chao Xu +2
The machine learning approaches are applied in the dynamical simulation of open quantum systems. The long short-term memory recurrent neural network (LSTM-RNN) models are used to s…
Ultrafast Internal Conversion Dynamics Through the on-the-fly Simulation of Transient Absorption Pump-Probe Spectra with Different Electronic Structure Methods
Chao Xu, Kunni Lin, Deping Hu +3
The ultrafast nonadiabatic internal conversion in azomethane is explored by the on-the-fly trajectory surface-hopping simulations of photoinduced dynamics and femtosecond transient…
Simulation of Open Quantum Dynamics with Bootstrap-Based Long Short-Term Memory Recurrent Neural Network
Kunni Lin, Jiawei Peng, Feng Long Gu +1
The recurrent neural network with the long short-term memory cell (LSTM-NN) is employed to simulate the long-time dynamics of open quantum system. The bootstrap method is applied i…
Diabatic Hamiltonian Construction in van der Waals heterostructure complexes
Yu Xie, Huijuan Sun, Qijing Zheng +3
A diabatization method is developed for the approximated description of the photoinduced charge separation/transfer processes in the van der Waals (vdW) heterostructure complex, wh…
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…