scholarly journals Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF): Automatic Generation of Sum-of-Products Form Potential Energy Surfaces for Quantum Dynamical Calculations

2019 ◽  
Vol 7 ◽  
Author(s):  
Ramón L. Panadés-Barrueta ◽  
Emilio Martínez-Núñez ◽  
Daniel Peláez
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Automatic Generation ◽  
Reaction Parameter ◽  
Specific Reaction ◽  
Quantum Dynamical ◽  
Sum Of Products ◽  
Energy Surfaces

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.

A ground state potential energy surface for HONO based on a neural network with exponential fitting functions

2017 ◽  
Vol 19 (33) ◽  
pp. 22272-22281 ◽  
Author(s):  
Ekadashi Pradhan ◽  
Alex Brown
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Energy Surface ◽  
Exponential Fitting ◽  
Sum Of Products ◽  
State Potential ◽  
Vibrational Energies ◽  
Energy Surfaces

Using CCSD(T)-F12/cc-pVTZ-F12 and CCSD(T)/CBS ab initio energies, two different six-dimensional ground state potential energy surfaces for HONO have been fit in sum-of-products form using neural network exponential fitting functions and tested by computing vibrational energies with MCTDH.

Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity

2016 ◽  
Vol 45 (13) ◽  
pp. 3621-3640 ◽  
Author(s):  
Bin Jiang ◽  
Minghui Yang ◽  
Daiqian Xie ◽  
Hua Guo
Keyword(s):  
Transition Metal ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Metal Surfaces ◽  
Dissociative Chemisorption ◽  
Quantum Dynamical ◽  
Transition Metal Surfaces ◽  
Energy Surfaces

Recent advances in quantum dynamical characterization of polyatomic dissociative chemisorption on accurate global potential energy surfaces are critically reviewed.

scholarly journals Quantum dynamical study of the O(D1)+HCl reaction employing three electronic state potential energy surfaces

2008 ◽  
Vol 128 (1) ◽  
pp. 014308 ◽  
Author(s):  
Huan Yang ◽  
Ke-Li Han ◽  
Shinkoh Nanbu ◽  
Hiroki Nakamura ◽  
Gabriel G. Balint-Kurti ◽  
...  
Keyword(s):  
Potential Energy ◽  
Electronic State ◽  
Potential Energy Surfaces ◽  
Dynamical Study ◽  
Quantum Dynamical ◽  
State Potential ◽  
Energy Surfaces
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