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Neural networks in chemical reaction dynamics /
This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii...
| Call Number: | Libro Electrónico |
|---|---|
| Other Authors: | |
| Format: | Electronic eBook |
| Language: | Inglés |
| Published: |
New York :
Oxford University Press,
©2012.
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| Subjects: | |
| Online Access: | Texto completo |
Table of Contents:
- Cover; Contents; Preface; Acronyms; 1. Fitting Potential-Energy Hypersurfaces; 1.1. Introduction; 1.2. Empirical and Semi-Empirical Potential Surfaces; 1.3. Ab Initio Potential-Energy Surfaces (PESs); 1.4. Other Fitting Methods for Potential-Energy Surfaces; 1.5. Neural Network (NN) Approach; 1.6. Essential Steps in a Molecular Dynamics Simulations; 1.7. Organization of the Monograph; 2. Overview of Some Non-Neural Network Methods for Fitting Ab Initio Potential-Energy Databases; 2.1. Introduction; 2.2. Moving Shepard Interpolation (MSI) Methods; 2.2.1. Required Input Data.