Purchase of a Mini-Supercomputer

华盛顿大学化学系 将使用化学研究仪器奖 计划，以帮助获得一个迷你超级计算机。领域 化学研究，将加强收购 包括以下内容：（1）计算研究 有机和有机金属分子的电子结构， (2)波包动力学和表面散射，（3）表面 散射和凝聚态模拟，（4）模拟 分子流体和生物重要分子， 高激发态的量子理论，和（5）量子和 团簇和分子动力学的半经典模拟 模拟表面溅射。 %%% 现代化学研究的计算需求要求 适当的计算系统，将避免浪费 通过平衡各种计算瓶颈 单个工作站、网络、硬件的功能 以及软件维护、支持人员和培训 计算化学领域。 许多新的见解， 化学反应的动力学可以通过 理论研究与使用小型超级计算机时， 实验数据是不可访问的。

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.