184 citations · 262 across the 6 of their papers we have counts for
6 papers
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…
Quasi-Diabatic Propagation Scheme for Simulating Polariton Chemistry
Deping Hu, Arkajit Mandal, Braden M. Weight +1
We generalize the quasi-diabatic (QD) propagation scheme to simulate the non-adiabatic polariton dynamics in molecule-cavity hybrid systems. The adiabatic-Fock states, which are th…
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…
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…
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…