Ab Initio Molecular Dynamics Basic Theory and Advanced Methods Marx Hutter

Ab Initio Molecular DynamicsBasic Theory and Advanced Methods\nAuthor(s): Dominik Marx, Jrg Hutter\nFormat: Hardback\nPublisher: Cambridge University Press, United Kingdom\nImprint: Cambridge University Press\nISBN-13: 9780521898638, 978-0521898638\nSynopsis\nAb 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 CarParrinello approach, correcting vario.