Purchase of Departmental Mini-Supercomputer

最近才出现了一种计算硬件，它既具有图形处理能力，又具有接近超级计算机的能力，而且对化学家来说价格相对低廉。这种仪器使化学家能够有效地开展涉及大规模计算和算法开发的项目，以及交互式图形必不可少的项目。西北大学化学系将利用化学仪器项目的这笔资金，帮助获得一个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射线晶体学研究2)有机反应中的活性中间体3)非线性光学材料的开发和测试4)化学反应的气相动力学5)自洽场近似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.