Giulia Galli, PhD - Thursday, , January 30, 2008 -3:00 PM
Wang Center - Room 301
"Predictive Computational Sciences: Successes, Challenges, and Future Goals"
Abstract: In the past forty years, the use of scientific computing has become pervasive in all disciplines: collection and interpretation of most experimental data is carried out using computers, and numerical solutions of physical models with various degrees of complexity and sophistication, are utilized in all fields of science. However, discovery and scientific design by computation are revolutions still in the making. In particular, the prediction of fundamental properties of materials and molecular systems from the numerical solutions of the basic laws of quantum mechanics is in its infancy; some formidable theoretical and computational challenges lay ahead of us. We describe recent progress and successes obtained in predicting properties of matter by quantum simulations, and disucss algorithmic challenges and their connection with the use of evolving high-performance computing architectures. We also discuss open issues related to the validation of the approximate, first principles theories used in large scale simulations, and the resulting complex interplay between computation and experiment. In our discussion of applications, we focus on nanoparticles and nanostructured materials, high pressure physics and physical chemistry, in particular aqueous environments.