Methods and Applications of Crystal Structure Prediction
Faraday Discussion 211
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The prediction of crystal structures from first principles has been one of the grand challenges for computational methods in chemistry and materials science. The goal of being able to reliably predict crystal structures at an atomistic level of detail, given only the chemical composition as input, presents several challenges. A solution to the crystal structure prediction challenge requires advances in several areas of computational chemistry. This volume gathers key researchers representing the full scientific scope of the topic, including the developers of methods and software, those develop...
The prediction of crystal structures from first principles has been one of the grand challenges for computational methods in chemistry and materials science. The goal of being able to reliably predict crystal structures at an atomistic level of detail, given only the chemical composition as input, presents several challenges. A solution to the crystal structure prediction challenge requires advances in several areas of computational chemistry. This volume gathers key researchers representing the full scientific scope of the topic, including the developers of methods and software, those developing the application of the methods and interested experimentalists who may benefit from advances in predictive computational methods. This volume will appeal to researchers from computational chemistry, informatics, physics and materials science. Applications of crystal structure prediction methods also cover several fields, including crystallography, crystal engineering, mineralogy and pharmaceutical materials. The topics covered in this volume include: * Structure searching methods * Crystal structure evaluation: calculating relative stabilities and other criteria
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