Atomic Structure Prediction of Nanostructures, Clusters and Surfaces

This work fills the gap for a comprehensive reference conveying the developments in global optimization of atomic structures using genetic algorithms. Over the last few decades, such algorithms based on mimicking the processes of natural evolution have made their way from computer science disciplines to solid states physics and chemistry, where they have demonstrated their versatility and predictive power for many materials. Following an introduction and historical perspective, the text moves on to provide an in-depth description of the algorithm before describing its applications to crystal structure prediction, atomic clusters, surface and interface reconstructions, and quasi one-dimensional nanostructures. The final chapters provide a brief account of other methods for atomic structure optimization and perspectives on the future of the field.

Professor Cristian Ciobanu has received his degrees at Ohio State University before working at Brown University and then joining Colorado School of Mines. Other assignments have taken him to the University of Leiden, NL, and to Cornell.
Cai-Zhuan Wang is Senior Physicist with Ames Laboratory and Iowa State University. Kai-Ming Ho is professor at Iowa State, and also works for Ames Laboratory.
Their research focuses on mechanics and physics of nanowires, self-organized nanostructures, theory and computational modeling of crystal surface phenomena, and development of methodologies for optimization of nanostructures.