Symposium Proceedings Materials Theory, Simulations, and Parallel Algorithms Held

摘要

Significant advances have been made recently toward understanding the propertiesof materials through theoretical approaches. These approaches are based either on first-principles quantum mechanical formulations or semi-empirical formulations, and have benefitted from increases in computational power. The advent of parallel computing has propelled the theoretical approaches to a new level of realism in modeling physical systems of interest. The theoretical methods and simulation techniques that are currently under development are bound to become powerful tools in understanding, exploring and predicting the properties of existing and novel materials. The aim of this symposium was to bring together scientists from several subfields of materials theory and simulations. Its purpose was: to make contact with traditional continuum approaches to materials theory; to discuss critically current developments in computational and simulational approaches specifically aimed at addressing real materials problems, and with emphasis on parallel computing; and to present examples of the most successful applications of computational and simulational work to date.