Modern methods of crystal structure prediction [[electronic resource] /] / edited by Artem R. Oganov

• Record Nr.: UNINA9910133642603321
• Pubbl/distr/stampa: Weinheim, Germany, : Wiley-VCH Verlag GmbH & Co., 2011
• ISBN: 3-527-64377-X; 1-283-30245-4; 9786613302458; 3-527-63284-0; 3-527-63283-2
• Edizione: [4th ed.]
• Descrizione fisica: 1 online resource (276 p.)
• Altri autori (Persone): OganovArtem R
• Disciplina: 548.81
• Soggetti: Crystallography; Crystallization; Crystals - Structure - Computer simulation
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references and index.
• Nota di contenuto: Modern Methods of Crystal Structure Prediction; Contents; List of Contributors; Introduction: Crystal Structure Prediction, a Formidable Problem; 1 Periodic-Graph Approaches in Crystal Structure Prediction; 1.1 Introduction; 1.2 Terminology; 1.3 The Types of Periodic Nets Important for Crystal Structure Prediction; 1.4 The Concept of Topological Crystal Structure Representation; 1.5 Computer Tools and Databases; 1.6 Current Results on Nets Abundance; 1.7 Some Properties of Nets Influencing the Crystal Structure; 1.7.1 Symmetry of Nets and Embeddings; 1.7.2 Relations Between Nets; 1.7.3 Role of Geometrical and Coordination Parameters1.8 Outlook; References; 2 Energy Landscapes and Structure Prediction Using Basin-Hopping; 2.1 Introduction; 2.2 Visualizing the Landscape; 2.3 Basin-Hopping Global Optimization; 2.4 Energy Landscapes for Crystals and Glasses; References; 3 Random Search Methods; 3.1 Introduction; 3.2 History and Overview; 3.3 Methods; 3.4 Applications and Results; 3.5 Summary and Conclusions; References; 4 Predicting Solid Compounds Using Simulated Annealing; 4.1 Introduction; 4.2 Locally Ergodic ; Regions on the Energy Landscape of Chemical Systems; 4.3 Simulated Annealing and Related Stochastic Walker-Based Algorithms4.3.1 Basic Simulated Annealing; 4.3.2 Adjustable Features in Simulated Annealing; 4.3.2.1 Choice of Moveclass; 4.3.2.2 Temperature Schedule and Acceptance Criterion; 4.3.2.3 Extensions and Generalizations of Simulated Annealing; 4.4 Examples; 4.4.1 Structure Prediction; 4.4.1.1 Alkali Metal Halides; 4.4.1.2 Na3N; 4.4.1.3 Mg(BH4)2; 4.4.1.4 Elusive Alkali Metal Orthocarbonates Balancing M4(CO4) and M2O +M2(CO3), with M = Li, Na, K, Rb, Cs; 4.4.1.5 Alkali Metal Sulfides M2S (M= Li, Na, K, Rb, Cs); 4.4.1.6 Boron Nitride; 4.4.1.7 Structure Prediction of SrO as Function of Temperature and Pressure4.4.1.8 Phase Diagrams of the Quasi-Binary Mixed Alkali Halides; 4.4.2 Structure Prediction Employing Structural Restrictions; 4.4.2.1 Complex Ions as Primary Building Units; 4.4.2.2 Molecular Crystals; 4.4.2.3 Zeolites; 4.4.2.4 Phase Diagrams Restricted to Prescribed Sublattices; 4.4.3 Structure Determination; 4.4.3.1 Structure Determination using Experimental Cell Information; 4.4.3.2 Reverse Monte Carlo Method and Pareto Optimization; 4.5 Evaluation and Outlook; 4.5.1 State-of-the-Art; 4.5.2 Future; References; 5 Simulation of Structural Phase Transitions in Crystals: The Metadynamics Approach5.1 Introduction; 5.2 Simulation of Structural Transformations; 5.3 The Metadynamics-Based Algorithm; 5.4 Practical Aspects; 5.5 Examples of Applications; 5.6 Conclusions and Outlook; Acknowledgments; References; 6 Global Optimization with the Minima Hopping Method; 6.1 Posing the Problem; 6.2 The Minima Hopping Algorithm; 6.3 Applications of the Minima Hopping Method; 6.4 Conclusions; References; 7 Crystal Structure Prediction Using Evolutionary Approach; 7.1 Theory; 7.1.1 Search Space, Population, and Fitness Function
• Sommario/riassunto: 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.