比较新的书
书名Modern Methods of
Crystal Structure Prediction
作者Artem R. Oganov
页数273
ISBN: 978-3-527-40939-6
出版社wiley
Contents
List of Contributors IX
Introduction: Crystal Structure Prediction, a Formidable Problem XI
1 Periodic-Graph Approaches in Crystal Structure Prediction 1
Vladislav A. Blatov and Davide M. Proserpio
1.1 Introduction 1
1.2 Terminology 2
1.3 The Types of Periodic Nets Important for Crystal Structure
Prediction 5
1.4 The Concept of Topological Crystal Structure Representation 7
1.5 Computer Tools and Databases 10
1.6 Current Results on Nets Abundance 12
1.7 Some Properties of Nets Influencing the Crystal Structure 14
1.7.1 Symmetry of Nets and Embeddings 14
1.7.2 Relations Between Nets 17
1.7.3 Role of Geometrical and Coordination Parameters 18
1.8 Outlook 25
References 26
2 Energy Landscapes and Structure Prediction Using Basin-Hopping 29
David J. Wales
2.1 Introduction 29
2.2 Visualizing the Landscape 30
2.3 Basin-Hopping Global Optimization 36
2.4 Energy Landscapes for Crystals and Glasses 42
References 46
3 Random Search Methods 55
William W. Tipton and Richard G. Hennig
3.1 Introduction 55
3.2 History and Overview 57
3.3 Methods 58
Modern Methods of Crystal Structure Prediction. Edited by ArtemR. Oganov


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