Ab Initio Molecular Dynamics

Ab Initio Molecular Dynamics

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Format E-Bok
Kopisperre Teknisk DRM
Filformat PDF
Utgivelsesår 2009
Forlag Cambridge University Press
Språk Engelsk
ISBN 9780511530272
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Om 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 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.


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Mer fra Jurg Hutter; Dominik Marx

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