Upgrade to Facility for Computational Research in Chemistry

University Of Wisconsin-Madison, Madison WI

Investigators

Abstract

With support from the Chemistry Research Instrumentation and Facilities (CRIF) Program, the Department of Chemistry at the University of Wisconsin in Madison will upgrade their computer system to a 60-node parallel cluster. This equipment will enhance research in the following areas: a) spectroscopic and computational studies of metalloenzyme structure and function; b) studies of bonding, electronic and vibrational properties of chemisorbed molecules and molecular thin films; c) mechanistic organic chemistry of relevance to the interstellar medium; d) time- and frequency-domain vibrational spectroscopy of carbon monoxide bound to myoglobin; e) validation and application of new NBO- and QCE-based ab initio methods; and f) static and dynamic properties of polymers and complex fluids. This upgrade will provide a massively parallel processor system for fast computation and the ability to distribute many types of computations. The massively parallel processor will form the backbone for a new Facility for Integrated Research in Computational Chemistry, a networked system of 24 computers to be used for research and graduate-level instruction in computational chemistry methods. The research to be carried out using this resource will have a significant impact in a number of areas, including biochemistry and materials sciences.