Modern Methods of Crystal Structure Prediction

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Modern Methods of Crystal Structure Prediction

Artem R. Oganov

Description

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

About the Author

Artem R. Oganov is a Full Professor at the Department of Geosciences and Physics and Astronomy of State University of New York at Stony Brook, USA. Professor Oganov has authored over 80 scientific publications. He holds several awards, including the University Latsis Prize, and awards from the European High-Pressure Research Group, the European Union of Geosciences, and the Geological Society of London, and invited professorships in Italy, France, Hong Kong, China and Russia.

To Purchase this product, please visit

https://dev.store.wiley.com/en-ca/Modern+Methods+of+Crystal+Structure+Prediction-p-9783527643776