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Modern Methods of Crystal Structure Prediction

Modern Methods of Crystal Structure Prediction

Artem R. Oganov (Editor)

ISBN: 978-3-527-63283-1

Nov 2010

274 pages


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.
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
"The book provides a summary of the major achievements in recent years, as well as the challenges that still remain". (, 5 January 2011)