GPU-Accelerated Neural Network Potential Energy Surfaces for Diffusion Monte Carlo

2021 ◽  
Author(s):  
Ryan J. DiRisio ◽  
Fenris Lu ◽  
Anne B. McCoy
Keyword(s):  
Neural Network ◽  
Monte Carlo ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Diffusion Monte Carlo ◽  
Energy Surfaces

scholarly journals Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2 2A′ states of LiFH

2019 ◽  
Vol 21 (26) ◽  
pp. 14205-14213 ◽  
Author(s):  
Yafu Guan ◽  
Dong H. Zhang ◽  
Hua Guo ◽  
David R. Yarkony
Keyword(s):  
Neural Network ◽  
Neural Networks ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Adiabatic Potential ◽  
General Algorithm ◽  
Energy Surfaces

A general algorithm for determining diabatic representations from adiabatic energies, energy gradients and derivative couplings using neural networks is introduced.

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