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 annealingSimulation of structural
phase transitions in crystals: the metadynamics approachMinima
Hopping MethodsEvolutionary Algorithms for Crystal Structure
PredictionPathways of Structural Transformations in Reconstructive
Phase Transitions: Insights from Transition Path Sampling Molecular
DynamicsAppendix "Blind Test" for Inorganic Structure
Prediction
General
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