The first coherent presentation of this rapidly growing field, covering methods and applications for graduate students and researchers.Hinweis: Dieser Artikel kann nur an eine deutsche Lieferadresse ausgeliefert werden.
Dominik Marx is Chair of Theoretical Chemistry at Ruhr-Universität, Bochum, Germany. His main areas of research are in studying the dynamics and reactions of complex molecular many-body systems and the development of novel ab initio simulation techniques.
Inhaltsangabe
Preface 1. Setting the stage: why ab initio molecular dynamics? Part I. Basic Techniques: 2. Getting started: unifying MD 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 Bibliography Index.
Preface 1. Setting the stage: why ab initio molecular dynamics? Part I. Basic Techniques: 2. Getting started: unifying MD 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 Bibliography Index.
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