Modern Methods of Crystal Structure Prediction

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. The book summarises the major achievements of the last few years and also discusses the challenges that are still remaining.

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

Keywords: Condensed Matter