Ab Initio Molecular Dynamics
Basic Theory and Advanced Methods
$68.00 ( ) USD
Adobe eBook Reader
Looking for an examination copy?
If you are interested in the title for your course we can consider offering an examination copy. To register your interest please contact email@example.com providing details of the course you are teaching.
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.Read more
- Discusses the Car–Parrinello approach and its special features, helping to correct various misconceptions currently found in research literature
- Allows readers to understand widely used program packages and to improve their own programs by featuring pseudo-code and program layout
- Enables readers to assess the pros and cons of commonly used ab initio simulation methods by including systematic derivations of ab initio molecular dynamics schemes
Reviews & endorsements
"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 text 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."
Donald G. Truhler, University of Minnesota, Minneapolis for Physics Today
Not yet reviewed
Be the first to review
Review was not posted due to profanity×
- Date Published: May 2009
- format: Adobe eBook Reader
- isbn: 9780511530272
- contains: 35 b/w illus.
- availability: This item is not supplied by Cambridge University Press in your region. Please contact eBooks.com for availability.
Table of Contents
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
Sorry, this resource is locked
Please register or sign in to request access. If you are having problems accessing these resources please email firstname.lastname@example.orgRegister Sign in
You are now leaving the Cambridge University Press website. Your eBook purchase and download will be completed by our partner www.ebooks.com. Please see the permission section of the www.ebooks.com catalogue page for details of the print & copy limits on our eBooks.Continue ×