Name: Ab Initio Molecular Dynamics By Dominik Marx (Ruhr-Universitat, Bochum, Germany)
SKU: 9781107663534
Price: 36.39 GBP
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Ab Initio Molecular Dynamics Summary

Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods by Dominik Marx (Ruhr-Universitat, Bochum, Germany)

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.

Ab Initio Molecular Dynamics 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

About Dominik Marx (Ruhr-Universitat, Bochum, Germany)

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.

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.

Additional information

Sku

NLS9781107663534

ISBN 13

9781107663534

ISBN 10

1107663539

Title

Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods by Dominik Marx (Ruhr-Universitat, Bochum, Germany)

Author

Dominik Marx (Ruhr-Universitat, Bochum, Germany)

Condition

New

Binding type

Paperback

Publisher

Cambridge University Press

Year published

2012-10-04

Number of pages

577

Prizes

N/A

Cover note

Book picture is for illustrative purposes only, actual binding, cover or edition may vary.

Note

This is a new book - be the first to read this copy. With untouched pages and a perfect binding, your brand new copy is ready to be opened for the first time

Ab Initio Molecular Dynamics Dominik Marx (Ruhr-Universitat, Bochum, Germany)

Ab Initio Molecular Dynamics by Dominik Marx (Ruhr-Universitat, Bochum, Germany)

Summary

Ab Initio Molecular Dynamics Summary

Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods by Dominik Marx (Ruhr-Universitat, Bochum, Germany)

Ab Initio Molecular Dynamics Reviews

About Dominik Marx (Ruhr-Universitat, Bochum, Germany)

Table of Contents

Additional information

Customer Reviews - Ab Initio Molecular Dynamics