scholarly journals Automating the Development of High-Dimensional Reactive Potential Energy Surfaces with the robosurfer Program System

2019 ◽  
Vol 16 (1) ◽  
pp. 51-66 ◽  
Author(s):  
Tibor Győri ◽  
Gábor Czakó
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
High Dimensional ◽  
Program System ◽  
Reactive Potential ◽  
Energy Surfaces

High dimensional anharmonic potential energy surfaces: The case of methane

1999 ◽  
Vol 110 (15) ◽  
pp. 7339-7347 ◽  
Author(s):  
E. Venuti ◽  
L. Halonen ◽  
R. G. Della Valle
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
High Dimensional ◽  
Anharmonic Potential ◽  
Energy Surfaces

Valence–Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex Systems, Materials, and Nanoparticles

2009 ◽  
Vol 5 (3) ◽  
pp. 594-604 ◽  
Author(s):  
Meiyu Zhao ◽  
Mark A. Iron ◽  
Przemysław Staszewski ◽  
Nathan E. Schultz ◽  
Rosendo Valero ◽  
...  
Keyword(s):  
Potential Energy ◽  
Complex Systems ◽  
Potential Energy Surfaces ◽  
Bond Order ◽  
Valence Bond ◽  
New Approach ◽  
Reactive Potential ◽  
Energy Surfaces

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

scholarly journals High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning

2020 ◽  
Vol 1 (1) ◽  
pp. 013001 ◽  
Author(s):  
Oliver T Unke ◽  
Debasish Koner ◽  
Sarbani Patra ◽  
Silvan Käser ◽  
Markus Meuwly
Keyword(s):  
Machine Learning ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Molecular Simulations ◽  
High Dimensional ◽  
Energy Surfaces
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