Robert Harrison, a computational chemist, was awarded 75 million processor hours to investigate the rational design of catalysts using the reliable and accurate prediction of the electronic structure of large molecules and surfaces. Catalysts are crucial to many clean energy sources and for the development of new manufacturing processes with improved activity and selectivity. Additionally, catalytic processes are directly involved in the synthesis of 20 percent of all industrial products. The project will be used to develop a fundamental understanding of chemical transformation in several areas, including catalytic transformation of hydrocarbons; clean energy, including hydrogen production and storage; and the chemistry of transition metal clusters.
Markus Eisenbach, a computational scientist, was awarded 21 million processor hours to analyze magnetic systems and, in particular, the effect of temperature on these systems using first principles methods. By accurately revealing the magnetic properties of specific materials, the project promises to boost the understanding of magnetism in both scientifically and technologically relevant materials. This research will ultimately contribute to advances in such areas as magnetic storage and the development of motors for electric vehicles. The application that will be used to conduct this researchknown as WL-LSMSreceived the 2009 ACM Gordon Bell Prize for the world's highest-performing scientific computing application.
A team of computational
|Contact: Jim Pearce|
DOE/Oak Ridge National Laboratory