Purchase of a Graphics Workstation Minisupercomputer for Theoretical Chemistry

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。得克萨斯大学奥斯汀分校化学系将利用化学仪器计划的这一奖项，帮助获取、维护和操作理论化学的图形工作站微型超级计算机。此次收购将加强的化学研究领域包括：1)电子结构理论2)无序介质中的电子局域化和能量输运3)水合电子等体系的量子模拟4)液态水在固体界面的结构和动力学5)共价非晶态材料的模拟6)量子反应散射7)受控激光化学8)分子内动力学和光谱。

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 the University of Texas, Austin will use this award from the Chemical Instrumentation Program to help acquire, maintain and operate a graphics workstation minisupercomputer for theoretical chemistry. The areas of chemical research that will be enhanced by the acquisition include the following: 1) Electronic structure theory 2) Electron localization and energy transport in disordered media 3) Quantum simulation of the hydrated electron and other systems 4) Structure and dynamics of liquid water at solid interfaces 5) Modeling of covalent amorphous materials 6) Quantum reactive scattering 7) Controlled laser chemistry 8) Intramolecular dynamics and spectroscopy.