Modern Methods of Crystal Structure Prediction

Cover Page......Page 1
Related Titles......Page 3
ISBN: 9783527409396......Page 5
3 Random Search Methods......Page 6
5 Simulation of Structural Phase Transitions in Crystals: The Metadynamics Approach......Page 7
7 Crystal Structure Prediction Using Evolutionary Approach......Page 8
Index......Page 9
List of Contributors......Page 10
Introduction: Crystal Structure Prediction, a Formidable Problem......Page 12
References......Page 20
1.1 Introduction......Page 23
1.2 Terminology......Page 24
1.3 The Types of Periodic Nets Important for Crystal Structure Prediction......Page 27
1.4 The Concept of Topological Crystal Structure Representation......Page 29
1.5 Computer Tools and Databases......Page 32
1.6 Current Results on Nets Abundance......Page 34
1.7 Some Properties of Nets Influencing the Crystal Structure\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0......Page 36
1.8 Outlook......Page 47
References......Page 48
2.1 Introduction......Page 51
2.2 Visualizing the Landscape......Page 52
2.3 Basin-Hopping Global Optimization......Page 58
2.4 Energy Landscapes for Crystals and Glasses......Page 64
References......Page 68
3.1 Introduction......Page 77
3.2 History and Overview......Page 79
3.3 Methods......Page 80
3.4 Applications and Results......Page 83
3.5 Summary and Conclusions......Page 86
References......Page 87
4.1 Introduction......Page 89
4.2 Locally Ergodic Regions on the Energy Landscape of Chemical Systems......Page 90
4.3 Simulated Annealing and Related Stochastic Walker-Based Algorithms......Page 93
4.4 Examples......Page 101
4.5 Evaluation and Outlook......Page 118
References......Page 120
5.1 Introduction......Page 129
5.2 Simulation of Structural Transformations......Page 130
5.3 The Metadynamics-Based Algorithm......Page 132
5.4 Practical Aspects......Page 135
5.5 Examples of Applications......Page 137
5.6 Conclusions and Outlook......Page 147
Acknowledgments......Page 148
References......Page 149
6.1 Posing the Problem......Page 153
6.2 The Minima Hopping Algorithm......Page 156
6.3 Applications of the Minima Hopping Method......Page 164
6.4 Conclusions......Page 165
References......Page 166
7 Crystal Structure Prediction Using Evolutionary Approach......Page 169
7.1 Theory......Page 170
7.2 A Few Illustrations of the Method......Page 186
7.3 Conclusions......Page 198
References......Page 199
8.1 Introduction......Page 203
8.2 Transition Path Sampling Molecular Dynamics......Page 205
8.3 The Lesson of Sodium Chloride......Page 208
8.4 The Formation of Domains......Page 216
8.5 Structure of the B2–B1 Interfaces......Page 219
8.6 Domain Fragmentation in CdSe Under Pressure......Page 226
8.7 Intermediate Structures During Phase Transitions......Page 232
8.8 Conclusions......Page 239
References......Page 240
Appendix: First Blind Test of Inorganic Crystal Structure Prediction Methods......Page 245
References......Page 252
Color Plates......Page 255
Index......Page 269