DSATS : Research & Project
Project 1 : The GAMES Exascale Computing Project Heterogeneous catalysis and the design of new catalysts is a grand challenge problem in computational chemistry that will require the capabilities of exascale computing. The GAMESS project is extending methods and algorithms based on chemical fragmentation methods and coupling these with high-fidelity quantum chemistry (QC) simulations to solve this problem. As part of the Exascale Computing Project, GAMES is currently being refactored to take advantage of modern computer hardware and software, and the capabilities of the C++ libcchem code that is co-developed with GAMES are being greatly expanded. Our group is at the forefront of the GAMES ECP initiative, which is a concerted effort of the Oak Ridge and Argonne Leadership Computing Facilities, the Ames National Lab, and ...