scholarly journals An Anderson impurity model for efficient sampling of adiabatic potential energy surfaces of transition metal complexes

2004 ◽  
Vol 121 (17) ◽  
pp. 8221 ◽  
Author(s):  
M. X. LaBute ◽  
R. G. Endres ◽  
D. L. Cox
Keyword(s):  
Transition Metal ◽  
Potential Energy ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Potential Energy Surfaces ◽  
Adiabatic Potential ◽  
Impurity Model ◽  
Efficient Sampling ◽  
Anderson Impurity Model ◽  
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.

Adiabatic potential energy surfaces of the vinoxy radical

2005 ◽  
Author(s):  
K. Piechowska ◽  
M.-C. Bacchus-Montabonel ◽  
Y. S. Tergiman ◽  
J. E. Sienkiewicz
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Adiabatic Potential ◽  
Energy Surfaces
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