Ab Initio Molecular Dynamics by Jrg Hutter

Ab Initio Molecular Dynamics by Jrg Hutter

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.

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 themselvesReading it is a valuable experience akin to spending time in their research groups.' Physics Today

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. Jürg Hutter is a Professor at the Physical Chemistry Institute at the University of Zürich in Switzerland, where he researches problems in theoretical chemistry, in particular, methods for large-scale density functional calculations.

SKU	Unavailable
ISBN 13	9781107663534
ISBN 10	1107663539
Title	Ab Initio Molecular Dynamics
Author	Dominik Marx
Condition	Unavailable
Binding Type	Paperback
Publisher	Cambridge University Press
Year published	2012-10-04
Number of pages	577
Cover note	Book picture is for illustrative purposes only, actual binding, cover or edition may vary.
Note	Unavailable