Purchase of a Graphics Workstation Minisupercomputer for Theoretical Chemistry

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。德克萨斯大学奥斯汀分校的化学系将利用化学仪器项目的这笔资金，帮助获得、维护和操作一台用于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)水合电子和其他系统的量子模拟4)固体界面液态水的结构与动力学5)共价非晶态材料的建模6)量子反应散射7)受控激光化学8)分子内动力学与光谱学。

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.