Description
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.
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
Book Information
ISBN 9781107663534
Author Dominik Marx
Format Paperback
Page Count 577
Imprint Cambridge University Press
Publisher Cambridge University Press
Weight(grams) 1020g
Dimensions(mm) 244mm * 173mm * 30mm
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
Book Information
ISBN 9781107663534
Author Dominik Marx
Format Paperback
Page Count 577
Imprint Cambridge University Press
Publisher Cambridge University Press
Weight(grams) 1020g
Dimensions(mm) 244mm * 173mm * 30mm
