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Ab Initio Molecular Dynamics : Basic Theory and Advanced Methods.
The first book on this rapidly growing field for graduate students and researchers, covering a range of methods and applications.
| Clasificación: | Libro Electrónico |
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| Autor principal: | |
| Otros Autores: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Leiden :
Cambridge University Press,
2009.
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| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- Cover; Half-title; Title; Copyright; Contents; Preface; 1 Setting the stage: why ab initio molecular dynamics?; Part I Basic techniques; 2 Getting started: unifying molecular dynamics and electronic structure; 3 Implementation: using the plane wave basis set; 4 Atoms with plane waves: accurate pseudopotentials; Part II Advanced techniques; 5 Beyond standard ab initio molecular dynamics; 6 Beyond norm-conserving pseudopotentials; 7 Computing properties; 8 Parallel computing; Part III Applications; 9 From materials to biomolecules; 10 Properties from ab initio simulations; 11 Outlook.
- BibliographyIndex.