CRIF:MU Acquisition of a Computer Cluster for Green Energy Research

Georgia Tech Research Corporation, Atlanta GA

Investigators

Abstract

With this award from the Chemistry Research Instrumentation and Facilities: Departmental Multi-User Instrumentation program (CRIF:MU), Professor Charles L. Liotta and his colleagues Angelo Bongiorno, Jean-Luc E. Bredas, Rigoberto Hernandez and Charles D. Sherrill will acquire an energy efficient computer cluster to pursue fundamental theoretical and computational chemistry studies of broad relevance to issues in sustainable energy research. Projects that will be investigated include computational studies of: donor/acceptor interfaces in organic solar cells, organic supramolecular architectures and their potential as organic semiconductors and light-harvesting systems, dynamics of peptide nucleic acid for molecular electronics applications, model processes occurring on solid oxide fuel cells, simulations on the mechanism of formation and the electrical and electrochemical properties of nanostructured composites which are candidates for anode materials of improved lithium batteries. In parallel with these computational studies, other team members will focus on the development of improved theoretical and computational approaches which can provide more reliable results at a smaller cost in computer time and power expended including speedups of coupled cluster code by adapting it for Graphical Processing Units and improved methods for studying dynamics in nonequilibrium environments. A computer cluster is a group of linked processors that work in concert to achieve vastly more computational power that the individual computers. These are employed to investigate complex problems using computational methods based on theoretical models and programs. Such calculations, often used in conjunction with experimental data, allow chemists to better understand many types of complex chemical and biological phenomenon. This resource will be used by students and faculty at Georgia Tech and at the following institutions: Hampton U., Norfolk State U., U. of Puerto Rico, Westminster College and Bethel College.