Acquisition of a Cluster of Workstations for Departmental Computing

化学研究仪器和设施计划的这一奖项将帮助匹兹堡大学化学系购买一组SGI靛蓝工作站。 这些设备将加强若干领域的研究，包括：（a）模拟团簇和胶体悬浮液的性质，（B）研究凝聚相中激发分子的动力学，（c）模拟供体-桥-受体化合物和蛋白质中的电子转移反应，（d）使用电子结构计算来表征电子激发态，以及（e）研究氢在硅表面上的反应，以及光波导的设计。 在教学方面，拟议的工作站将用于几个本科生和研究生课程，向我们的学生介绍分子建模和理论化学的现代方法。 由快速、现代化的计算机工作站组成的工作站网络是满足 化学系的计算需求。 这样的“计算机网络”也可以作为 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，并支持并行处理的最先进应用的研究。

This award from the Chemistry Research Instrumentation and Facilities Program will assist the Department of Chemistry at the University of Pittsburgh in the purchase of a cluster of SGI Indigo workstations. This equipment will enhance research in a number of areas including the following: (a) simulation of the properties of clusters and colloidal suspensions, (b) the investigation of the dynamics of excited molecules in condensed phases, (c) the modeling of electron transfer reactions in donor-bridge-acceptor compounds and proteins, (d) the use of electronic structure calculations to characterize electronically excited states, and (e) to study reactions of hydrogen on silicon surfaces, and the design of optical waveguides. On the instructional side, the proposed workstations will be used in several undergraduate and graduate courses to introduce our students to modern methods in molecular modeling and theoretical chemistry. 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-or-the-art applications of parallel prmcessing.