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Modern Methods of Crystal Structure Prediction
ISBN-13:
9783527632848
Veröffentl:
2011
Einband:
E-Book
Seiten:
274
Autor:
Artem R. Oganov
eBook Typ:
PDF
eBook Format:
Reflowable E-Book
Kopierschutz:
Adobe DRM [Hard-DRM]
Sprache:
Englisch
Beschreibung:
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.
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.
1. Introduction: The Problem and some basic Concepts2. Periodic-graph Approaches in Crystal Structure Prediction3. Energy Landscapes4. Random and Quasirandom Sampling Methods5. Simulated Annealing for Crystal Structure Prediction6. Metadynamics7. Minima Hopping Methods8. Evolutionary Algorithms for Crystal Structure Prediction9. Pathways of Structural Transformations in Reconstructive Phase Transitions: Insights from Transition Path Sampling Molecular DynamicsAppendix "Blind Test" for Inorganic Structure Prediction