Theoretical Chemistry Computer Facility

University Of Washington, Seattle WA

Investigators

Abstract

With support from the Chemistry Research Instrumentation and Facilities (CRIF) Program, the Department of Chemistry at the University of Washington will acquire a Linux computer cluster system. This equipment will enhance research in a number of areas including a) ab initio and density functional electronic structure calculations on organic and organometallic compounds and on their reactions; b) single molecule magnets; c) development and application of methods for determining the mechanism and rate of transitions in condensed phases; d) theoretical and computational modeling of molecular excitation energy flow associated with chemical events in solution; e) the development and implementation of new and optimal methods for simulation of free energy differences; and f) computational studies of transient intermediates of chemical reactions. 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.