Acquisition of 64-processor Origin2000 Computer

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With this award from the Chemistry Research Instrumentation and Facilities (CRIF) and Major Research Instrumentation (MRI) Programs, the Department of Chemistry at Princeton University will purchase a 64-Processor Origin 200 Computer. This equipment will enhance research in the following areas: density functional theory (DFT) based ab initio molecular dynamics Car-Parinello simulations of materials; generalized coupled cluster/perturbation theory calculations of systems containing multiple transition metal atoms; study of adsorption and chemical reactions of atoms, molecules and clusters on surfaces using DFT calculations and molecular dynamics simulations; exact valence bond calculations of nonlinear optical properties and photophysics of conjugated polymers based on model Hamiltonians; periodic band structure DFT calculations of adsorption and reactions on iron surfaces; and band structure calculations of transition metal oxides. A workstation network of fast, modern computer workstations is a new way to satisfy the computing needs of chemistry 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.