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. A summary of the major achievements over the last few years and of the challenges still remaining makes this monograph very timely.

Auteur
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.

Contenu

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