Trajectory Propagation of Symmetrical Quasi-classical Dynamics with Meyer-Miller Mapping Hamiltonian Using Machine Learning.

ABSTRACT

The long short-term memory recurrent neural network (LSTM-RNN) approach is applied to realize the trajectory-based nonadiabatic dynamics within the framework of the symmetrical quasi-classical dynamics method based on the Meyer-Miller mapping Hamiltonian (MM-SQC). After construction, the LSTM-RNN model allows us to propagate the entire trajectory evolutions of all involved degrees of freedoms (DOFs) from initial conditions. The proposed idea is proven to be reliable and accurate in the simulations of the dynamics of several site-exciton electron-phonon coupling models and three Tully's scattering models. It indicates that the LSTM-RNN model perfectly captures the dynamical information on the trajectory evolution in the MM-SQC dynamics. Our work proposes a novel machine learning approach in the simulation of trajectory-based nonadiabatic dynamic of complex systems with a large number of DOFs.