Ab Initio Molecular Dynamics : Basic Theory and Advanced Methods - Dominik Marx

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Ab Initio Molecular Dynamics

Basic Theory and Advanced Methods

By: Dominik Marx, JÃ¼rg Hutter

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Paperback | 29 June 2009

At a Glance

Paperback
578 Pages

Dimensions(cm)
25.4 x 17.78 x 3.18

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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.

Industry Reviews

Review of the hardback: '... a student or newcomer to the field of molecular dynamics will find the approaches discussed in Ab Initio Molecular Dynamics a good place to start ... [The book is] written clearly and informed by the state-of-the-art research experiences of the authors themselves. Reading it is a valuable experience akin to spending time in their research groups.' Physics Today

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You Can Find This Book In

Non-Fiction Science Physics Atomic & Molecular Physics Chemistry Physical Chemistry Computing & I.T.Graphical & Digital Media Applications 3D Graphics & Modelling Materials & States of Matter Condensed Matter Physics including Liquid State & Solid State Physics Computer Science

Information Technology General Issue Computer Programming & Software Development Mathematical Physics

Basic Techniques
Setting the stage: why ab initio molecular dynamics?
Getting started: unifying Md and electronic structure
Implementation: using the plane wave basis set
Atoms with plane waves: accurate pseudopotentials
Advanced Techniques
Beyond standard ab initio molecular dynamics
Beyond norm-conserving pseudopotentials
Computing properties
Parallel computing
Applications
From materials to biomolecules
Properties from ab initio simulations
Outlook
References
Index
Table of Contents provided by Publisher. All Rights Reserved.

Ab Initio Molecular Dynamics

Basic Theory and Advanced Methods

At a Glance

Paperback

Industry Reviews

Shipping

How to return your order

Defective items

You Can Find This Book In

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