Purchase of a Mini-Supercomputer

华盛顿大学化学系将利用化学研究仪器计划的这一奖项来帮助获得一台微型超级计算机。收购将加强的化学研究领域包括：(1)有机和有机金属分子电子结构的计算研究，(2)波包动力学和表面散射，(3)表面散射和凝聚态模拟，(4)分子流体和生物重要分子的模拟和高激发态的量子理论；(5)团簇的量子和半经典模拟以及表面溅射的分子动力学模拟。现代化学研究的计算需求需要适当的计算系统，通过平衡各种计算能力与单独的工作站、网络、硬件和软件维护来避免浪费的瓶颈，支持计算化学所有领域的人员和培训。在无法获得实验数据的情况下，可以利用微型超级计算机进行理论研究，从而对化学反应动力学有许多新的见解。

The Department of Chemistry at the University of Washington will use this award from the Chemical Research Instrumentation Program to help acquire a mini-supercomputer. The areas of chemical research that will be enhanced by the acquisition include the following: (1) computational research on the electronic structure of organic and organometallic molecules, (2) wave packet dynamics and surface scattering, (3) surface scattering and condensed matter simulations, (4) simulations of molecular fluids and biologically important molecules and quantum theory of highly excited states, and (5) quantum and semiclassical simulations of clusters and molecular dynamics simulations of sputtering from surfaces. %%% The computational demands of modern chemical research require the proper computing system that would avoid wasteful bottlenecks by balancing a variety of computational capabilities with individual workstations, networks, hardware and software maintenance, support personnel and training in all areas of computational chemistry. Many new insights into kinetics of chemical reactions can be developed through theoretical studies with use of mini supercomputers when the experimental data are inaccessible.