Purchase of Departmental Mini-Supercomputer

一种既具有图形能力又具有近乎超级计算机能力的计算硬件的出现是最近的现象，化学家可以相对适中的价格获得这种硬件。这种仪器使化学家能够有效地执行涉及大规模计算和算法开发的项目，以及其中交互图形必不可少的项目。西北大学化学系将利用化学仪器计划的这一奖项，帮助获得具有先进工作站的微型超级计算机系统。此次收购将加强以下领域的化学研究：1)X射线晶体研究2有机反应中的反应中间体3)非线性光学材料的发展和测试4)化学反应的气相动力学5)振动动力学的自洽场近似6)光化学反应的电子结构研究。

The emergence of a class of computational hardware with both graphics and near supercomputer capability, available to the chemist at a relatively modest price, is a recent phenomenon. Such instrumentation allows chemists to effectively carry out projects that involve both large scale computations and algorithm development as well as projects in which interactive graphics are essential. The Department of Chemistry at Northwestern University will use this award from the Chemical Instrumentation Program to help acquire a mini-supercomputer system with advanced work stations. The acquisition will enhance chemical research in the the following areas: 1) X-ray crystallographic studies 2) Reactive intermendiates in organic reactions 3) Development and testing of nonlinear optical materials 4) Gas phase dynamics of chemical reactions 5) Self-consistent field approximations for vibrational dynamics 6) Electronic structure studies of photochemical reactions.