Modern Methods of Crystal Structure Prediction

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