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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...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Raff, Lionel M.
Formato: Electrónico eBook
Idioma:Inglés
Publicado: New York : Oxford University Press, ©2012.
Temas:
Acceso en línea:Texto completo
Tabla de Contenidos:
  • 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.