基于新一代密度泛函和神经网络势能面的量子反应动力学计算

doi:10.3866/PKU.WHXB201512011

Abstract

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.

Key words: Density functional, Potential energy surface, Neural network, First principles, Reaction dynamics

Neil-Qiang SU,Jun CHEN,Xin XU,Dong-H. ZHANG. Quantum Reaction Dynamics Based on a New Generation Density Functional and Neural Network Potential Energy Surfaces[J].Acta Phys. -Chim. Sin., 2016, 32(1): 119-130.

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Quantum Reaction Dynamics Based on a New Generation Density Functional and Neural Network Potential Energy Surfaces

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