The Center for Computational Molecular Science and Technology (CCMST) was established at Georgia Tech in 2000 by the School of Chemistry and Biochemistry in order to manage the growing demand for computing in chemical research and education. In addition to sustaining the bulk of the computational needs of the groups of Angelo Bongiorno, Jean-Luc Brédas, Rigoberto Hernandez, and David Sherrill, the CCMST provides computer power for collaborative and individual computational projects of over 50 experimentalists and theoreticians in the school and on campus, hosts computational chemistry classes and workshops, and supports out-of-campus users on collaborative research projects.
Over recent years, a large part of the Center’s research has focused on the development of more accurate theoretical models and their application to larger, more complex chemical systems and materials. Many of the studies seek to address fundamental questions which have relevance to energy-related research. As we seek to expand the High Performance Computing (HPC) capabilities of the Center, we are confronted with new challenges posed by the amount of physical resources, space and electric and cooling power required to operate modern HPC systems.