Acquisition of 64-processor Origin2000 Computer

普林斯顿大学化学系将从化学研究仪器和设施项目和主要研究仪器项目获得这一奖项，购买一台处理器的Origin200计算机。这台设备将加强下列领域的研究：基于密度泛函理论(DFT)的从头算分子动力学CAR-Parinello模拟；含多个过渡金属原子体系的广义耦合团簇/微扰理论计算；利用DFT计算和分子动力学模拟研究原子、分子和团簇在表面的吸附和化学反应；基于模型哈密顿的共轭聚合物非线性光学性质和光物理的精确价键计算；铁表面吸附和反应的周期能带结构DFT计算；以及过渡金属氧化物的能带结构计算。由快速、现代化的计算机工作站组成的工作站网络是满足化工部门计算需求的一种新途径。这种“计算机网络”还作为新的理论代码和算法的开发环境，提供最先进的图形和可视化设施，并支持对最先进的并行处理应用程序的研究。

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.