Faculty Opinions recommendation of Generalized neural-network representation of high-dimensional potential-energy surfaces.

2020 ◽  
Author(s):  
Teresa Head-Gordon
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
High Dimensional ◽  
Network Representation ◽  
Energy Surfaces

scholarly journals Constructing High-Dimensional Neural Network Potential Energy Surfaces for Gas–Surface Scattering and Reactions

2018 ◽  
Vol 122 (3) ◽  
pp. 1761-1769 ◽  
Author(s):  
Qinghua Liu ◽  
Xueyao Zhou ◽  
Linsen Zhou ◽  
Yaolong Zhang ◽  
Xuan Luo ◽  
...  
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Surface Scattering ◽  
High Dimensional ◽  
Energy Surfaces

scholarly journals Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2 2A′ states of LiFH

2019 ◽  
Vol 21 (26) ◽  
pp. 14205-14213 ◽  
Author(s):  
Yafu Guan ◽  
Dong H. Zhang ◽  
Hua Guo ◽  
David R. Yarkony
Keyword(s):  
Neural Network ◽  
Neural Networks ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Adiabatic Potential ◽  
General Algorithm ◽  
Energy Surfaces

A general algorithm for determining diabatic representations from adiabatic energies, energy gradients and derivative couplings using neural networks is introduced.

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