National Center for Computational Sciences

Principal Investigator: Christopher Mundy

Affiliation: Pacific Northwest National Laboratory

Machine: Cray XT4

Allocation: 750,000 processor hours

Research Summary: State-of-the-art molecular simulation tools, combined with increasingly powerful supercomputers, will keep the United States at the forefront of technology development. This project will apply the efficient sampling methods used with density functional-based interaction potentials to shed light on complex chemical processes that are vital to our future. In particular, it will develop a new understanding of chemical reactions in solutions and at interfaces, especially as they relate to hydrogen storage and catalysis. The research will establish a future protocol for the application of high-performance computing to current and future grand challenges in the chemical sciences.