Modern methods of crystal structure prediction /

• Corporate Author: Wiley InterScience (Online service)
• Other Authors: Oganov, Artem R.
• Format: eBook
• Language: English
• Published: Weinheim : Wiley-VCH ; 2010.
• Subjects: Crystallization.; Crystals > Structure > Computer simulation.; SCIENCE > Physics > Crystallography.; Electronic books.

 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 conceptsPeriodic-graph approaches in crystal structure predictionEnergy landscapes and structure prediction using basin-hoppingRandom and quasirandom sampling methodsPredicting solid compounds using simulated. 

 Introduction: Crystal Structure Prediction, a Formidable Problem -- Periodic-Graph Approaches in Crystal Structure Prediction / Vladislav A Blatov, Davide M Proserpio -- Energy Landscapes and Structure Prediction Using Basin-Hopping / David J Wales -- Random Search Methods / William W Tipton, Richard G Hennig -- Predicting Solid Compounds Using Simulated Annealing / J Christian Schon, Martin Jansen -- Simulation of Structural Phase Transitions in Crystals: The Metadynamics Approach / Roman Martonak -- Global Optimization with the Minima Hopping Method / Stefan Goedecker -- Crystal Structure Prediction Using Evolutionary Approach / Andriy O Lyakhov, Artem R Oganov, Mario Valle -- Pathways of Structural Transformations in Reconstructive Phase Transitions: Insights from Transition Path Sampling Molecular Dynamics / Stefano Leoni, Salah Eddine Boulfelfel -- Colour Plates -- Appendix: First Blind Test of Inorganic Crystal Structure Prediction Methods.