Ab Initio Molecular Dynamics Basic Theory and Advanced Methods 1st Edition by Jürg Hutter, Dominik Marx ISBN 0521898633 978-0521898638

Ab Initio Molecular Dynamics Basic Theory and Advanced Methods 1st Edition by Jürg Hutter, Dominik Marx  – Ebook PDF Instant Download/Delivery: 0521898633, 978-0521898638
Full download Ab Initio Molecular Dynamics Basic Theory and Advanced Methods 1st Edition  after payment

Product details: 

ISBN 10: 0521898633 

ISBN 13: 978-0521898638

Author:  Jürg Hutter, Dominik Marx

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.

Table of contents: 

1 Setting the stage: Why ab initio molecular dynamics?
2 Part I – Basic techniques
3 Getting started: Unifying MD and electronic structure
4 Implementation: Using the plane wave basis set
5 Atoms with plane waves: Accurate pseudopotentials
6 Part II – Advanced techniques
7 Beyond standard ab initio molecular dynamics
8 Beyond norm-conserving pseudopotentials
9 Computing properties
10 Parallel computing
11 Part III – Applications
12 From materials to biomolecules
13 Properties from ab initio simulations
14 Outlook

People also search for:

ab initio molecular dynamics for liquid metals
    
ab initio molecular dynamics software
    
ab initio molecular orbital theory pdf
    
ab initio molecular dynamics (aimd) simulations
    
ab initio molecular dynamics tutoria

Tags: Jürg Hutter, Dominik Marx, Ab Initio, Dynamics Basic, Theory and Advanced