Professor David Sherrill is part of a multi-investigator team from academia and government labs that was recently awarded 75,000,000 processor hours on the Cray XT at Oak Ridge National Laboratory (ORNL) as part of the Department of Energy's Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program.

This award of supercomputer time will support computational chemistry simulations, with a focus on understanding chemical catalysis. Experiments have not been able to provide all of the necessary data to understand catalytic processes, and computational simulations can help fill in the missing details, particularly at the atomic level. Such a detailed understanding of catalysis is necessary for moving forward in rational design of new catalysts for clean energy sources and improved industrial processes. The INCITE catalysis project involves both massive-scale computing as well as improvements in theoretical methods and computational chemistry algorithms to enable simulations of unprecedented size and accuracy. The Sherrill group will participate in the development of new, parallel algorithms for quantum molecular computations, and in simulations of catalysts synthesized by Profs. Chris Jones (Chemical and Biomolecular Engineering) and Marcus Weck (New York University). Other Atlanta members of the INCITE catalysis consortium are Drs. Djamaladdin Musaev and Duane Johnson of Emory University. Professor P. K. Yeung (Aerospace Engineering) was also awarded INCITE supercomputing time as part of a separate project.