scholarly journals Potential Energy Surface Mapping of Charge Carriers in Ionic Conductors Based on a Gaussian Process Model

2018 ◽  
pp. 25-44
Author(s):  
Kazuaki Toyoura ◽  
Ichiro Takeuchi
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gaussian Process ◽  
Process Model ◽  
Energy Surface ◽  
Charge Carriers ◽  
Ionic Conductors ◽  
Surface Mapping ◽  
Gaussian Process Model

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.

K–L resonant X-ray Raman scattering as a tool for potential energy surface mapping

2007 ◽  
Vol 439 (4-6) ◽  
pp. 402-406 ◽  
Author(s):  
S. Carniato ◽  
R. Taïeb ◽  
R. Guillemin ◽  
L. Journel ◽  
M. Simon ◽  
...  
Keyword(s):  
Potential Energy ◽  
Raman Scattering ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Surface Mapping ◽  
X Ray

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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