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	Nicht verfügbar
ISBN 13	9781107663534
ISBN 10	1107663539
Titel	Ab Initio Molecular Dynamics
Autor	Dominik Marx
Buchzustand	Nicht verfügbar
Bindungsart	Paperback
Verlag	Cambridge University Press
Erscheinungsjahr	2012-10-04
Seitenanzahl	577
Hinweis auf dem Einband	Die Abbildung des Buches dient nur Illustrationszwecken, die tatsächliche Bindung, das Cover und die Auflage können sich davon unterscheiden.
Hinweis	Nicht verfügbar