Many-body quantum chemistry on graphics processing units

Georgia Tech Research Corporation, Atlanta GA

Investigators

Abstract

The Division of Chemistry supports Albert DePrince of the Georgia Institute of Technology as an American Competitiveness in Chemistry Fellow. Dr. DePrince will work on developing new ab initio computational chemistry methods and software to work on newer computer architecture, taking advantage of the computing power of graphical processing units (GPU). The resulting software will be incorporated in open access software. The PI will collaborate with scientists at Oak Ridge National Laboratory to implement his work on the next-generation super computers (the Keeneland and Titan systems) that will be housed there. The ultimate goal of this research is to develop improved methods for computational chemistry. For his plan for broadening participation, Dr. DePrince will develop IntercalationDiscovery@home to allow the public to engage in computational chemistry experiments to help screen potential anti-cancer drugs. In addition, DePrince will develop computational chemistry lab experiments for use by high-school chemistry students to illustrate chemistry concepts (e.g. VSEPR theory). Research like that of Dr. DePrince is aimed at developing new methods for the computation of chemical and physical properties of matter. Work like this enables scientists to do experiments "in silico" to help guide scientific research. The project that Dr. DePrince is working on will be disseminated through a widely-used open-access software package, as well as being incorporated into the software of next-generation supercomputers that will be housed at Oak Ridge National Laboratory - a Department of Energy laboratory. The efforts at broadening participation being pursued by Dr. DePrince are aimed at giving a broad population of students and the public exposure to an emerging area of the chemical sciences.