Purchase of Computational Hardware for Chemistry Research

这份来自化学研究仪器和设施（CRIF）项目的合同将帮助西北大学化学系获得两台带有相关软件的IBM工作站。该设备将加强研究，其中主要应用将集中在电子结构领域，包括使用密度函数，相对论和从头算方法开发新代码，以及应用于从化学动力学到电子转移和分子光谱到嵌入式簇等问题。快速、现代化的计算机工作站网络是满足化学部门计算需求的新途径。这样的“计算机网络”还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，并支持最先进的并行处理应用程序的研究。＊＊＊

*** 9709182 IBERS This award from the Chemistry Research Instrumentation and Facilities (CRIF) Program will assist the Department of Chemistry at Northwestern University to acquire two IBM workstations with associated software. This equipment will enhance research in which the primary applications will center in the areas of electronic structure, both in the development of new codes using density function, relativistic and ab-initio methods, and in applications to problems ranging from chemical dynamics through electron transfer and molecular spectra to embedded clusters. 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-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing. ***