Ab Initio Molecular Dynamics

Name: Ab Initio Molecular Dynamics
Brand: CAMBRIDGE UNIVERSITY PRESS
SKU: 401219
Price: 130.60 EUR
Availability: InStock

DOMINIK MARX

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130,60 €

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ISBN

9780521898638

Mladinska knjiga ID

401219

Leto izida

2009

Datum izida

28.02.2009

Status dobavljivosti

Na zalogi pri dobavitelju

Jezik

ANG

Založnik

CAMBRIDGE UNIVERSITY PRESS

Avtor

DOMINIK MARX

Opis

Basic Theory and Advanced MethodsThe first book on this rapidly growing field for graduate students and researchers, covering a range of methods and applications.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.Part I. Basic Techniques: 1. Setting the stage: why ab initio molecular dynamics?; 2. Getting started: unifying Md and electronic structure; 3. Implementation: using the plane wave basis set; 4. Atoms with plane waves: accurate pseudopotentials; Part II. Advanced Techniques: 5. Beyond standard ab initio molecular dynamics; 6. Beyond norm-conserving pseudopotentials; 7. Computing properties; 8. Parallel computing; Part III. Applications: 9. From materials to biomolecules; 10. Properties from ab initio simulations; 11. Outlook; References; Index.