Zhenggang Lan

TL;DR: In this paper, an ab initio nonadiabatic molecular dynamics method based on GW plus real-time Bethe-Salpeter equation (GW + rtBSE-NAMD) was developed for the spin-resolved exciton dynamics where the electron-phonon (eph) scattering, spin-orbit interaction (SOI), and electron-hole (e-h) interactions come into play collectively.

TL;DR: Two dimensionality reduction approaches (classical multidimensional scaling and isometric feature mapping) are applied to analyze the results of the on-the-fly surface-hopping nonadiabatic dynamics simulation and show that they can extract the major molecular motion from complicated time-dependent molecular evolution without preknown knowledge.

TL;DR: In this article, a large number of LSTM-NNs are constructed by resampling time-series sequences that were obtained from the early stage quantum evolution given by numerically exact multilayer multiconfigurational time dependent Hartree method.

TL;DR: In this paper, the on-the-fly version of the symmetrical quasi-classical dynamics method based on the Meyer-Miller mapping Hamiltonian (SQC/MM) is implemented to study the nonadiabatic dynamics at conical intersections of polyatomic systems.

TL;DR: The exciton dynamics in one-dimensional stacked PBI (Perylene Bisimide) aggregates was studied and it was shown that SQC-MM dynamics give a reasonable description of theexciton dynamics for organic PBI aggregates composed of 101 sites and 808 modes.