Renormalized Coupled-Cluster Calculations of Reactive Potential Energy Surfaces:  The BeFH System†

2004 ◽  
Vol 108 (41) ◽  
pp. 8878-8893 ◽  
Author(s):  
Michael J. McGuire ◽  
Piotr Piecuch ◽  
Karol Kowalski ◽  
Stanisław A. Kucharski ◽  
Monika Musiał
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Coupled Cluster ◽  
Cluster Calculations ◽  
Reactive Potential ◽  
Energy Surfaces ◽  
Coupled Cluster Calculations

Accuracy of Coupled Cluster Excited State Potential Energy Surfaces

2018 ◽  
Vol 14 (11) ◽  
pp. 5859-5869 ◽  
Author(s):  
Attila Tajti ◽  
John F. Stanton ◽  
Devin A. Matthews ◽  
Péter G. Szalay
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Coupled Cluster ◽  
State 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
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