WILEY-VCH, 2011. 274 p. ISBN:3527409394
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 concepts
Periodic-graph approaches in crystal structure prediction
Energy landscapes and structure prediction using basin-hopping
Random and quasirandom sampling methods
Predicting solid compounds using simulated annealing
Simulation of structural phase transitions in crystals: the metadynamics approach
Minima Hopping Methods
Evolutionary Algorithms for Crystal Structure Prediction
Pathways of Structural Transformations in Reconstructive Phase Transitions: Insights from Transition Path Sampling Molecular Dynamics
Appendix "Blind Test" for Inorganic Structure Prediction
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 concepts
Periodic-graph approaches in crystal structure prediction
Energy landscapes and structure prediction using basin-hopping
Random and quasirandom sampling methods
Predicting solid compounds using simulated annealing
Simulation of structural phase transitions in crystals: the metadynamics approach
Minima Hopping Methods
Evolutionary Algorithms for Crystal Structure Prediction
Pathways of Structural Transformations in Reconstructive Phase Transitions: Insights from Transition Path Sampling Molecular Dynamics
Appendix "Blind Test" for Inorganic Structure Prediction