Enabling Chemistry Applications with High Performance Computing

Abstract

Advances in computer hardware have pushed forward the size of chemical investigations that are accessible using quantum chemistry. However, because state-of-the-art quantum chemistry methods scale as N⁵ - N⁷, the hardware advances can only take us so far. A key advance in the past decade has been the development of scalable (parallel) codes for highly correlated wavefunctions. Following a summary of the methods used in our approach to parallelism in GAMESS (General Atomic and Molecular Electronic Structure System), several applications that emphasize the efficiacy of scalable codes will be discussed. These include the prediction of potential new fuels, the study of new materials with desirable properties and the study of species of biological importance