Acquisition of High-Impact Computational Resources for Cyber-Enabled Research and Education

Virginia Polytechnic Institute And State University, Blacksburg VA

Investigators

Abstract

With this award from the Chemistry Research Instrumentation and Facilities: Multi User Program (CRIF:MU), the Department of Chemistry at the Virginia Polytechnic Institute and State University will acquire a large-scale computing cluster (96 nodes) for the study of reduced-scaling electronic structure models for chiral molecules, first-principle predictions for properties of molecules and materials, improved semiempirical Hamiltonians for reaction dynamics, biophysics of lipid bilayer membranes as well as computational studies related to surface chemistry and catalysis. A cluster of fast, modern computer workstations is vital to serving the computing needs of active research departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing. The computing resource will permit research, research training, and research outreach opportunities.