184 citations · 309 across the 12 of their papers we have counts for
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Studies of Nonadiabatic Dynamics in the Singlet Fission Processes of Pentacene Dimer via Tensor Train Decomposition Method
Jiawei Peng, Deping Hu, Hong Liu +3
Singlet fission (SF) is a very significant photophysical phenomenon and possesses potential applications. In this work, we try to give the rather detailed theoretical investigation…
Automated Exploration of Reaction Network and Mechanism via Meta-dynamics Nanoreactor
Yutai Zhang, Chao Xu, Zhenggang Lan
We developed an automated approach to construct the complex reaction network and explore the reaction mechanism for several reactant molecules. The nanoreactor type molecular dynam…
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…
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…