Modern Methods of Crystal Structure Prediction - Product Image

Modern Methods of Crystal Structure Prediction

  • ID: 1595729
  • Book
  • 274 Pages
  • John Wiley and Sons Ltd
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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.

FROM THE CONTENTS:

- Introduction: the problem and some basic concepts
- Periodic–graph approaches in crystal structure prediction
- Energy landscapes and structure prediction using basin–hopping
- Random and quasirandom sampling methods
- Predicting solid compounds using simulated annealing
- Simulation of structural phase transitions in crystals: the metadynamics approach
- Minima Hopping Methods
- Evolutionary Algorithms for Crystal Structure Prediction
- Pathways of Structural Transformations in Reconstructive Phase Transitions: Insights from Transition Path Sampling Molecular Dynamics
- Appendix "Blind Test" for Inorganic Structure Prediction
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1. Introduction: The Problem and some basic Concepts

2. Periodic–graph Approaches in Crystal Structure Prediction

3. Energy Landscapes

4. Random and Quasirandom Sampling Methods

5. Simulated Annealing for Crystal Structure Prediction

6. Metadynamics

7. Minima Hopping Methods

8. Evolutionary Algorithms for Crystal Structure Prediction

9. Pathways of Structural Transformations in Reconstructive Phase Transitions: Insights from Transition Path Sampling Molecular Dynamics

Appendix "Blind Test" for Inorganic Structure Prediction
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"The book provides a summary of the major achievements in recent years, as well as the challenges that still remain". (PhysOrg.com, 5 January 2011)

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