Application of Clustering Algorithms to Partitioning Configuration Space in Fitting Reactive Potential Energy Surfaces

2018 ◽  
Vol 122 (12) ◽  
pp. 3140-3147 ◽  
Author(s):  
Yafu Guan ◽  
Shuo Yang ◽  
Dong H. Zhang
Keyword(s):  
Potential Energy ◽  
Configuration Space ◽  
Potential Energy Surfaces ◽  
Clustering Algorithms ◽  
Reactive 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

Nonadiabatic coupling in the Li2-Li2+ system

1985 ◽  
Vol 50 (5) ◽  
pp. 1010-1021
Author(s):  
Jan Vojtík ◽  
Alena Krtková ◽  
Rudolf Polák
Keyword(s):  
Potential Energy ◽  
Configuration Space ◽  
Potential Energy Surfaces ◽  
Nonadiabatic Coupling ◽  
Nonadiabatic Effects ◽  
Basic Characteristics ◽  
Chemical Conditions ◽  
Energy Surfaces

Nonadiabatic coupling between the lowest two doublet potential energy surfaces of the Li2-Li2+ system is calculated using the semiempirical VB technique of diatomics-in-molecules (DIM). Location of nonadiabatic region in the configuration space and basic characteristics of the system in nonadiabatic and asymptotic regions are used to discuss the influence of the nonadiabatic effects on the behaviour of the Li2-Li2+ system under chemical conditions.

Interpolating moving least-squares methods for fitting potential energy surfaces: Using classical trajectories to explore configuration space

2009 ◽  
Vol 130 (14) ◽  
pp. 144107 ◽  
Author(s):  
Richard Dawes ◽  
Alessio Passalacqua ◽  
Albert F. Wagner ◽  
Thomas D. Sewell ◽  
Michael Minkoff ◽  
...  
Keyword(s):  
Potential Energy ◽  
Least Squares ◽  
Configuration Space ◽  
Potential Energy Surfaces ◽  
Moving Least Squares ◽  
Classical Trajectories ◽  
Energy Surfaces
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