Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods

ISBN: 9781107663534 出版年：2009 页码：579 Marx Hutter Cambridge University Press

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.