ab initio Molecular Dynamics: Basic Theory and Advanced Methods
By Dominik Marx, Jürg Hutter
Publisher: Cambridge University Press
Number Of Pages: 578
Publication Date: 2009-05-25
ISBN-10 / ASIN: 0521898633
ISBN-13 / EAN: 9780521898638
Product Description:
ab initio molecular dynamics revolutionized the field of realisticcomputer simulation of complex molecular systems and processes,including chemical reactions, by unifying molecular dynamics andelectronic structure theory. This book provides the first coherentpresentation of this rapidly growing field, covering a vast range ofmethods and their applications, from basic theory to advanced methods.This fascinating text for graduate students and researchers containssystematic derivations of various ab initio molecular dynamicstechniques in order that readers can understand and assess the meritsand drawbacks of commonly used methods. It also discusses the specialfeatures of the widely-used Car-Parrinello approach, correcting variousmisconceptions currently found in research literature. The book alsocontains pseudo-code and program layout for typical plane waveelectronic structure codes, allowing newcomers to the field tounderstand commonly-used program packages, and enabling developers toimprove and add new features in their code.
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发表于 2009-6-27 08:49:17