Purchase of a Graphics Workstation Minisupercomputer for Theoretical Chemistry

购买理论化学图形工作站小型超级计算机

• 批准号: 8906513
• 负责人: Robert Wyatt
• 金额: $ 24.61万
• 依托单位: University of Texas at Austin
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1989
• 资助国家: 美国
• 起止时间: 1989-06-15 至 1992-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8906513&HistoricalAwards=false
• 关键词: Purchase; Graphics; Workstation; Minisupercomputer; Theoretical

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.

一类兼具两者的计算硬件的出现 图形和接近超级计算机的能力，提供给 化学家以相对适中的价格，是最近的现象。 这种仪器使化学家能够有效地进行 涉及大规模计算和 算法开发以及项目中，互动 图形是必不可少的。 德克萨斯大学奥斯汀分校化学系 将使用化学仪器计划的这一奖项 帮助获取、维护和操作图形工作站 理论化学的微型超级计算机 领域 化学研究，将加强收购 包括以下内容： 1)电子结构理论 2)无序晶体中的电子局域化和能量输运 媒体 3)水合电子的量子模拟及其它 系统 4)固体界面液态水的结构和动力学 5)共价非晶材料的模型化 6)量子散射 7)可控激光化学 8)分子内动力学和光谱学。