MCTDH study on the reactive scattering of the Cl + HD reaction based on the neural-networks potential energy surface

2018 ◽  
Vol 509 ◽  
pp. 131-138
Author(s):  
Qingyong Meng
Keyword(s):  
Neural Networks ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Reactive Scattering ◽  
The Neural Networks

A neural network potential energy surface for the F + H2O ↔ HF + OH reaction and quantum dynamics study of isotopic effect

2021 ◽  
Author(s):  
Xiaoren Zhang ◽  
Jun Chen ◽  
Xin Xu ◽  
Shu Liu ◽  
Dong H. Zhang
Keyword(s):  
Neural Network ◽  
Neural Networks ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Isotopic Effect ◽  
The Neural Networks

A global potential energy surface for the F + H2O ↔ HF + OH reaction has been constructed using the neural networks method based on ~24,000 ab initio energies calculated...

Fitting potential energy surface for reactive scattering dynamics through generalized simulated annealing

2002 ◽  
Vol 359 (5-6) ◽  
pp. 420-427 ◽  
Author(s):  
Alessandra F.A. Vilela ◽  
J.J. Soares Neto ◽  
Kleber C. Mundim ◽  
Maria Suely P. Mundim ◽  
Ricardo Gargano
Keyword(s):  
Simulated Annealing ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Reactive Scattering

Simultaneous fitting of a potential-energy surface and its corresponding force fields using feedforward neural networks

2009 ◽  
Vol 130 (13) ◽  
pp. 134101 ◽  
Author(s):  
A. Pukrittayakamee ◽  
M. Malshe ◽  
M. Hagan ◽  
L. M. Raff ◽  
R. Narulkar ◽  
...  
Keyword(s):  
Neural Networks ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Force Fields ◽  
Feedforward Neural Networks ◽  
Simultaneous Fitting
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