Dominik Marx (Ruhr-Universitat, Bochum, Germany), Jurg Hutter (Universitat Zurich)

Ab Initio Molecular Dynamics

Basic Theory and Advanced Methods

• Gebundenes Buch

Produktbeschreibung

Providing the first coherent presentation of this rapidly growing field, this book covers a range of methods and their applications. Ideal for graduate students and researchers, it contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing readers to improve and add new features in their code.

Produktdetails

• Verlag: Cambridge University Press
• Seitenzahl: 578
• Erscheinungstermin: 7. September 2011
• Englisch
• Abmessung: 260mm x 183mm x 35mm
• Gewicht: 1280g
• ISBN-13: 9780521898638
• ISBN-10: 0521898633
• Artikelnr.: 25307417

Autorenporträt

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.

Rezensionen

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