Full-dimensional, high-level ab initio potential energy surfaces for H2(H2O) and H2(H2O)2 with application to hydrogen clathrate hydrates

2015 ◽  
Vol 143 (8) ◽  
pp. 084302 ◽  
Author(s):  
Zahra Homayoon ◽  
Riccardo Conte ◽  
Chen Qu ◽  
Joel M. Bowman
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Clathrate Hydrates ◽  
High Level ◽  
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.

Vibrational energies for NH3 based on high level ab initio potential energy surfaces

2002 ◽  
Vol 117 (24) ◽  
pp. 11265-11276 ◽  
Author(s):  
Hai Lin ◽  
Walter Thiel ◽  
Sergei N. Yurchenko ◽  
Miguel Carvajal ◽  
Per Jensen
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Vibrational Energies ◽  
High Level ◽  
Energy Surfaces

scholarly journals A benchmark ab initio study of the complex potential energy surfaces of the OH− + CH3CH2Y [Y = F, Cl, Br, I] reactions

2021 ◽  
Author(s):  
Domonkos Attila Tasi ◽  
Csenge Tokaji ◽  
Gabor Czako
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Complex Potential ◽  
Potential Energy Surfaces ◽  
Ab Initio Study ◽  
Explicitly Correlated ◽  
High Level ◽  
Energy Surfaces

We provide the first benchmark characterization of the OH− + CH3CH2Y [Y = F, Cl, Br, I] reactions utilizing the high-level explicitly-correlated CCSD(T)-F12b method with the aug-cc-pVnZ [n = 2(D),...

High-level ab initio potential energy surfaces and vibrational energies of H2CS

2011 ◽  
Vol 135 (7) ◽  
pp. 074302 ◽  
Author(s):  
Andrey Yachmenev ◽  
Sergei N. Yurchenko ◽  
Tristan Ribeyre ◽  
Walter Thiel
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Vibrational Energies ◽  
High Level ◽  
Energy Surfaces

Planar tetracoordinate carbons with a double bond in CAl3E clusters

2015 ◽  
Vol 17 (14) ◽  
pp. 8769-8775 ◽  
Author(s):  
Zhong-hua Cui ◽  
Yi-hong Ding ◽  
José Luis Cabellos ◽  
Edison Osorio ◽  
Rafael Islas ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Double Bond ◽  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Functional Theory ◽  
High Level ◽  
Energy Surfaces

The potential energy surfaces of a series of clusters with the formula CAl3E (E = P, As, Sb, Bi) are systematically explored using density functional theory and high level ab initio calculations.

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