Modern Methods of Crystal Structure Prediction

Copyright © 2011 Wiley-VCH Verlag GmbH & Co. KGaA

Modern Methods of Crystal Structure Prediction

Editor(s): Artem R. Oganov

Published Online: 25 NOV 2010 01:16PM EST

Print ISBN: 9783527409396

Online ISBN: 9783527632831

DOI: 10.1002/9783527632831

About this Book

Product Information

About The Product

Gathering leading specialists in the field of structure prediction, this book provides a unique view of this complex and rapidly developing field, reflecting the numerous viewpoints of the different authors.
A summary of the major achievements over the last few years and of the challenges still remaining makes this monograph very timely.

Table of contents

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      Front Matter (pages I–X)

    2. Introduction: Crystal Structure Prediction, a Formidable Problem (pages 11–21)

    3. Chapter 1

      Periodic-Graph Approaches in Crystal Structure Prediction (pages 1–28)

      Vladislav A. Blatov and Davide M. Proserpio

    4. Chapter 2

      Energy Landscapes and Structure Prediction Using Basin-Hopping (pages 29–54)

      David J. Wales

    5. Chapter 3

      Random Search Methods (pages 55–66)

      William W. Tipton and Richard G. Hennig

    6. Chapter 4

      Predicting Solid Compounds Using Simulated Annealing (pages 67–105)

      J. Christian Schön and Martin Jansen

    7. Chapter 5

      Simulation of Structural Phase Transitions in Crystals: The Metadynamics Approach (pages 107–130)

      Roman Martoňák

    8. Chapter 6

      Global Optimization with the Minima Hopping Method (pages 131–145)

      Stefan Goedecker

    9. Chapter 7

      Crystal Structure Prediction Using Evolutionary Approach (pages 147–180)

      Andriy O. Lyakhov, Prof. Artem R. Oganov and Mario Valle

    10. Chapter 8

      Pathways of Structural Transformations in Reconstructive Phase Transitions: Insights from Transition Path Sampling Molecular Dynamics (pages 181–221)

      Stefano Leoni and Salah Eddine Boulfelfel

    11. You have free access to this content
      Colour Plates (pages c1–c13)

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      Appendix: First Blind Test of Inorganic Crystal Structure Prediction Methods (pages 223–231)

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      Index (pages 247–251)

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