Modern Methods of Crystal Structure Prediction PDF
273 Pages·2011·10.939 MB·English
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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
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