Revisiting the Gaussian process regression for fitting high-dimensional potential energy surface and its application to the OH + HO2 → O2 + H2O reaction

2020 ◽  
Vol 152 (13) ◽  
pp. 134309 ◽  
Author(s):  
Qingfei Song ◽  
Qiuyu Zhang ◽  
Qingyong Meng
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gaussian Process ◽  
Energy Surface ◽  
Gaussian Process Regression ◽  
High Dimensional

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 Using principal component analysis for neural network high-dimensional potential energy surface

2020 ◽  
Vol 152 (23) ◽  
pp. 234103
Author(s):  
Bastien Casier ◽  
Stéphane Carniato ◽  
Tsveta Miteva ◽  
Nathalie Capron ◽  
Nicolas Sisourat
Keyword(s):  
Neural Network ◽  
Principal Component Analysis ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Principal Component ◽  
Component Analysis ◽  
High Dimensional

EXPLORING THE ENERGY LANDSCAPE

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2877-2885 ◽  
Author(s):  
DAVID J. WALES
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Rate Constants ◽  
Energy Surface ◽  
Energy Landscape ◽  
High Dimensional ◽  
Global Minima ◽  
Structure Dynamics ◽  
Recent Advances ◽  
Dimensional Object

Calculations of structure, dynamics and thermodynamics in molecular science all rely on the underlying potential energy surface (PES). Recent advances allow us to visualise this high-dimensional object in a compact fashion, locate global minima efficiently, and sample multistep pathways to obtain rate constants. These methods have been applied to a wide variety of systems, including clusters, glasses and biomolecules, and enable us to treat dynamics on the experimental timescale and beyond.

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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