A Gaussian process regression adaptive density guided approach for potential energy surface construction

2020 ◽  
Vol 153 (6) ◽  
pp. 064105 ◽  
Author(s):  
Gunnar Schmitz ◽  
Emil Lund Klinting ◽  
Ove Christiansen
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gaussian Process ◽  
Energy Surface ◽  
Gaussian Process Regression ◽  
Surface Construction

scholarly journals Ab initio instanton rate theory made efficient using Gaussian process regression

2018 ◽  
Vol 212 ◽  
pp. 237-258 ◽  
Author(s):  
Gabriel Laude ◽  
Danilo Calderini ◽  
David P. Tew ◽  
Jeremy O. Richardson
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gaussian Process ◽  
Ab Initio ◽  
Energy Surface ◽  
Gaussian Process Regression ◽  
Rate Theory ◽  
Local Representation

In this paper, we describe how we use Gaussian process regression to fit a local representation of the potential energy surface and thereby obtain the instanton rate using only a small number of ab initio calculations.

scholarly journals Six-dimensional potential energy surface for NaK–NaK collisions: Gaussian process representation with correct asymptotic form

2019 ◽  
Vol 150 (6) ◽  
pp. 064106 ◽  
Author(s):  
Arthur Christianen ◽  
Tijs Karman ◽  
Rodrigo A. Vargas-Hernández ◽  
Gerrit C. Groenenboom ◽  
Roman V. Krems
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gaussian Process ◽  
Energy Surface ◽  
Asymptotic Form ◽  
Process Representation
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