Table of Contents

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.

Promotional Information

The first coherent presentation of this rapidly growing field, covering methods and applications for graduate students and researchers.

About the Author

Dominik Marx is Chair of Theoretical Chemistry at Ruhr-Universitat 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. Jurg Hutter is a Professor at the Physical Chemistry Institute at the University of Zurich in Switzerland where he researches problems in theoretical chemistry, in particular, methods for large scale density functional calculations.

Reviews

Review of the hardback: '… a student or newcomer to the field of molecular dynamics will find the approaches discussed in Ab Initio Molecular Dynamics a good place to start … [The book is] written clearly and informed by the state-of-the-art research experiences of the authors themselves. Reading it is a valuable experience akin to spending time in their research groups.' Physics Today