AB Initio Molecular Dynamics: Basic Theory and Advanced Methods

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.

Author: Dominik Marx, Jürg Hutter
Publisher: Cambridge University Press
Published: 10/04/2012
Pages: 577
Binding Type: Paperback
Weight: 2.25lbs
Size: 9.60h x 6.90w x 1.30d
ISBN: 9781107663534

About the Author
Marx, Dominik: - 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.Hutter, Jürg: - 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.