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Ab Initio Molecular Dynamics Basic Theory and Advanced Methods

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ISBN-10: 1107663539

ISBN-13: 9781107663534

Edition: 2012

Authors: Dominik Marx, J�rg Hutter

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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…    
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Book details

Copyright year: 2012
Publisher: Cambridge University Press
Publication date: 10/4/2012
Binding: Paperback
Pages: 577
Size: 6.75" wide x 9.50" long x 1.25" tall
Weight: 2.288
Language: English

Dominik Marx is Chair of Theoretical Chemistry at Ruhr-Universit+t 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.

J�rg 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.