Quantum reaction dynamics based on a new generation density functional and neural network potential energy surfaces

Abstract

Recent progresses on a new generation density functional XYG3 and the construction of potential energy surfaces using neural networks are reviewed in this article. Using H3 and CH5 systems as illustrative examples, it is concluded that highly reliable dynamics results can be obtained from the combination of electronic structure calculations based on efficient and accurate density functionals and accurate potential energy surfaces using neural networks. It holds promise for future applications in larger and more complicated systems.