First principles determination of the NH2/ND2(Ã,X̃) branching ratios for photodissociation of NH3/ND3 via full-dimensional quantum dynamics based on a new quasi-diabatic representation of coupled ab initio potential energy surfaces

2012 ◽  
Vol 137 (22) ◽  
pp. 22A541 ◽  
Author(s):  
Jianyi Ma ◽  
Xiaolei Zhu ◽  
Hua Guo ◽  
David R. Yarkony
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
First Principles ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Branching Ratios ◽  
Energy Surfaces ◽  
Diabatic Representation

Fitting potential energy surfaces to sum-of-products form with neural networks using exponential neurons

2017 ◽  
Vol 16 (05) ◽  
pp. 1730001 ◽  
Author(s):  
Alex Brown ◽  
E. Pradhan
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
The Neural Network ◽  
Sum Of Products ◽  
High Level ◽  
Energy Surfaces ◽  
Dynamics Problems

In this paper, the use of the neural network (NN) method with exponential neurons for directly fitting ab initio data to generate potential energy surfaces (PESs) in sum-of-product form will be discussed. The utility of the approach will be highlighted using fits of CS2, HFCO, and HONO ground state PESs based upon high-level ab initio data. Using a generic interface between the neural network PES fitting, which is performed in MATLAB, and the Heidelberg multi-configuration time-dependent Hartree (MCTDH) software package, the PESs have been tested via comparison of vibrational energies to experimental measurements. The review demonstrates the potential of the PES fitting method, combined with MCTDH, to tackle high-dimensional quantum dynamics problems.

First-principles determination of static potential energy surfaces for atomic friction inMoS2andMoO3

2008 ◽  
Vol 77 (10) ◽  
Author(s):  
Tao Liang ◽  
W. Gregory Sawyer ◽  
Scott S. Perry ◽  
Susan B. Sinnott ◽  
Simon R. Phillpot
Keyword(s):  
Potential Energy ◽  
First Principles ◽  
Potential Energy Surfaces ◽  
Static Potential ◽  
Atomic Friction ◽  
Energy Surfaces

Interpolation of diabatic potential-energy surfaces: Quantum dynamics on ab initio surfaces

2005 ◽  
Vol 123 (13) ◽  
pp. 134110 ◽  
Author(s):  
Christian R. Evenhuis ◽  
Xin Lin ◽  
Dong H. Zhang ◽  
David Yarkony ◽  
Michael A. Collins
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Energy Surfaces
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