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Abstract

In this work we show that deep learning (DL) can be used for exploring complex and highly nonlinear multistate potential energy surfaces of polyatomic molecules and related nonadiabatic dynamics. Our DL is based on deep neural networks (DNNs), which are used as accurate representations of the CASSCF ground- and excited-state potential energy surfaces (PESs) of CH₂NH. After geometries near conical intersection are included in the training set, the DNN models accurately reproduce excited-state topological structures; photoisomerization paths; and, importantly, conical intersections. We have also demonstrated that the results from nonadiabatic dynamics run with the DNN models are very close to those from the dynamics run with the pure ab initio method. The present work should encourage further studies of using machine learning methods to explore excited-state potential energy surfaces and nonadiabatic dynamics of polyatomic molecules.