scholarly journals Efficient non-parametric fitting of potential energy surfaces for polyatomic molecules with Gaussian processes

2016 ◽  
Vol 49 (22) ◽  
pp. 224001 ◽  
Author(s):  
Jie Cui ◽  
Roman V Krems
Keyword(s):  
Potential Energy ◽  
Gaussian Processes ◽  
Potential Energy Surfaces ◽  
Polyatomic Molecules ◽  
Energy Surfaces ◽  
Parametric Fitting ◽  
Non Parametric

scholarly journals Representing Global Reactive Potential Energy Surfaces Using Gaussian Processes

2017 ◽  
Vol 121 (13) ◽  
pp. 2552-2557 ◽  
Author(s):  
Brian Kolb ◽  
Paul Marshall ◽  
Bin Zhao ◽  
Bin Jiang ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Gaussian Processes ◽  
Potential Energy Surfaces ◽  
Reactive Potential ◽  
Energy Surfaces

Multiperturbation approach to potential energy surfaces for polyatomic molecules

1995 ◽  
Vol 102 (12) ◽  
pp. 4919-4930 ◽  
Author(s):  
Donald H. Galvan ◽  
Moh’d Abu‐Jafar ◽  
Frank C. Sanders
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Polyatomic Molecules ◽  
Energy Surfaces
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