CRIF-MU: Acquisition of a Computer Cluster for Molecular Sciences

San Diego State University Foundation, San Diego CA

Investigators

Abstract

With support from the Chemistry Research Instrumentation and Facilities: Multiuser Program (CRIF:MU), the Department of Chemistry at San Diego State University will acquire a 60 core computer cluster and 30 laptop computers. The computing cluster will be used by researchers to study a number of problems in the chemical sciences and in a novel outreach program to area high schools. Research areas to be investigated include bi-functional catalysis, model studies of thin films, molecular dynamics investigations of the stability of mutants, solving the vibrational Schrödinger equation for large systems and the effect of black body radiation on atomic transition frequencies. In the high school outreach program, faculty, undergraduate and graduate students from San Diego State University will assist in chemistry instruction at the high schools using molecular modeling and visualization software. A computer cluster is a group of linked computers that work in concert to achieve vastly more computational power that the individual machines. These clusters make it possible to solve complex problems in computational chemistry. Such calculations, often used in conjunction with experimental data, allow chemists to generate virtual images of many types of complex chemical phenomena. The computational infrastructure made available by this award will be used in sophisticated research projects and to introduce students to scientific computing.