A neural network potential energy surface for the NaH2 system and dynamics studies on the H(2S) + NaH(X1Σ+) → Na(2S) + H2(X1Σg+) reaction

2017 ◽  
Vol 19 (30) ◽  
pp. 19873-19880 ◽  
Author(s):  
Shufen Wang ◽  
Jiuchuang Yuan ◽  
Huixing Li ◽  
Maodu Chen
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Neural Network Method ◽  
The Neural Network ◽  
Network Method ◽  
High Level

A new potential energy surface of the NaH2 system is obtained using the neural network method based on high-level energies.

A new potential energy surface for the ground electronic state of the LiH2 system, and dynamics studies on the H(2S) + LiH(X1Σ+) → Li(2S) + H2(X1Σg+) reaction

2015 ◽  
Vol 17 (17) ◽  
pp. 11732-11739 ◽  
Author(s):  
Jiuchuang Yuan ◽  
Di He ◽  
Maodu Chen
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Electronic State ◽  
Energy Surface ◽  
Ground Electronic State ◽  
Neural Network Method ◽  
Network Method ◽  
High Level

A new potential energy surface of the LiH2 system is obtained using a neural network method based on high-level energies.

scholarly journals A new potential energy surface for the ground state of the LiH2+system and dynamic studies on LiH+(X2Σ+) + H(2S) → Li+(1S) + H2(X1Σ+g)

RSC Advances ◽  
2017 ◽  
Vol 7 (12) ◽  
pp. 7008-7014 ◽  
Author(s):  
Man Dong ◽  
Wentao Li ◽  
Di He ◽  
Maodu Chen
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ground State ◽  
Energy Surface ◽  
Neural Network Method ◽  
Dynamic Studies ◽  
The Neural Network ◽  
Network Method

An accurate potential energy surface for the ground state of the LiH2+system is constructed with the neural network method.

Quasi-classical trajectory studies on the full-dimensional accurate potential energy surface for the OH + H2O = H2O + OH reaction

2017 ◽  
Vol 19 (27) ◽  
pp. 17718-17725 ◽  
Author(s):  
Mengna Bai ◽  
Dandan Lu ◽  
Jun Li
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Invariant Polynomial ◽  
Neural Network Method ◽  
Polynomial Neural Network ◽  
Network Method

The first accurate PES for the OH + H2O reaction is developed by using the permutation invariant polynomial-neural network method to fit ∼48 000 CCSD(T)-F12a/AVTZ calculated points.

scholarly journals A global potential energy surface and dynamics study of the Au+ + H2 → H + Au+H reaction

RSC Advances ◽  
2017 ◽  
Vol 7 (57) ◽  
pp. 35648-35654
Author(s):  
Shufen Wang ◽  
Di He ◽  
Wentao Li ◽  
Maodu Chen
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ground State ◽  
Energy Surface ◽  
Invariant Polynomials ◽  
Neural Network Method ◽  
Network Method

A global potential energy surface (PES) of the ground state of the Au+H2 system was constructed using a neural network method with permutation invariant polynomials.

A new global potential energy surface of the SH2+(X4A′′) system and quantum calculations for the S+ + H2(v = 0–3, j = 0) reaction

2021 ◽  
Author(s):  
Ziliang Zhu ◽  
Aijie Zhang ◽  
Di He ◽  
Wentao Li
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ground State ◽  
Energy Surface ◽  
Invariant Polynomial ◽  
Quantum Calculations ◽  
Neural Network Method ◽  
Polynomial Neural Network ◽  
Network Method

A new global potential energy surface (PES) for the ground state of the SH2+(X4A′′) system is constructed using a permutation invariant polynomial neural network method.

A new potential energy surface of the OH2+ system and state-to-state quantum dynamics studies of the O+ + H2 reaction

2018 ◽  
Vol 20 (2) ◽  
pp. 1039-1050 ◽  
Author(s):  
Wentao Li ◽  
Jiuchuang Yuan ◽  
Meiling Yuan ◽  
Yong Zhang ◽  
Minghai Yao ◽  
...  
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Configuration Interaction ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Basis Sets ◽  
Interaction Method ◽  
Configuration Interaction Method ◽  
Network Method

A new global potential energy surface of the O+ + H2 system was constructed with neural network method, using about 63000 ab initio points, which were calculated by employing the multi-reference configuration interaction method with aug-cc-pVTZ and aug-cc-pVQZ basis sets.

Methods for evaluation the manufacturability of a vehicle

2020 ◽  
pp. 152-160
Keyword(s):  
Neural Network ◽  
Initial Data ◽  
Comparative Data ◽  
Training Algorithm ◽  
Neural Network Method ◽  
The Neural Network ◽  
Network Method ◽  
Calculation Results ◽  
Production And Operation

Methods for evaluation the manufacturability of a vehicle in the field of production and operation based on an energy indicator, expert estimates and usage of a neural network are stated. By using the neural network method the manufacturability of a car in a complex and for individual units is considered. The preparation of the initial data at usage a neural network for predicting the manufacturability of a vehicle is shown; the training algorithm and the architecture for calculating the manufacturability of the main units are given. According to the calculation results, comparative data on the manufacturability vehicles of various brands are given.

An accurate full-dimensional potential energy surface for the reaction OH + SO → H + SO2

2021 ◽  
Vol 23 (1) ◽  
pp. 487-497
Author(s):  
Jie Qin ◽  
Jun Li
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Invariant Polynomial ◽  
Network Approach ◽  
Neural Network Approach ◽  
Polynomial Neural Network

An accurate full-dimensional PES for the OH + SO ↔ H + SO2 reaction is developed by the permutation invariant polynomial-neural network approach.

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