Novel algorithms for exascale computational chemistry




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, GAMESS 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 GAMESS are being greatly expanded.


Our group is at the forefront of the GAMESS ECP initiative, which is a concerted effort of the Oak Ridge and Argonne Leadership Computing Facilities, the Ames National Lab, and various other US collaborators and vendors. 


Our development in this project involves leveraging novel hardware architectures and programming model with the ultimate goal of devising software that can be executed on the exascale machines Frontier and Aurora to push the edge of what is currently achievable in chemical modelling.


For more information on how to contact me to discuss the specifics of PhD/Honours projects, please refer to my web page



High-Performance Computing, Exascale Computing, Algorithms, Computational Chemistry

Updated:  10 August 2021/Responsible Officer:  Dean, CECS/Page Contact:  CECS Marketing