Ab Initio Molecular Dynamics (Adobe Reader) ebook download Dominik / Hutter, J¸rg Marx

Ab Initio Molecular Dynamics

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 in order that readers can 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 also 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.

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Title of ebook: Ab Initio Molecular Dynamics
ISBN: 9780511530272
parent-ISBN: 9780521898638
Publisher: Cambridge University Press
Internet download file size: 2895 kb
Pages: 578
Published: 12-2007
Released online for download: 12-13-2007
Author of eBook: Marx,Dominik
Author of eBook: Hutter,J¸rg

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