Purchase of a Mini-Supercomputer

购买迷你超级计算机

• 批准号: 8822716
• 负责人: Paul Noble
• 金额: $ 28.37万
• 依托单位: California State University-Sacramento
• 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: 1989-05-15 至 1990-10-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8822716&HistoricalAwards=false
• 关键词: Purchase; Mini; Supercomputer

The recent successes of theoretical chemistry with improved programs and faster computers have generated a need for still faster machines. Experienced users wish to solve larger and larger problems of more and more relevance to the experimental chemist. Similarly, experimental chemists, seeing these results, are compelled to become new users. The acquisition of state-of-the-art computational equipment is essential to the modern chemistry department carrying out frontier research as well as training the next generation of chemists. The Department of Chemistry of the California State University (CSU), Sacramento will use this Research at Undergraduate Institutions (RUI) award, jointly-supported by the Chemical Instrumentation Program, the Instrumentation for Materials Research Program and the Division of Advanced Scientific Computing, to help acquire an advanced research computer that will be available to chemistry faculty throughout the nineteen CSU campuses. The acquisition of the computer will help to train and involve udergraduates in modern computer methodology and will enhance research in the following areas of chemistry: 1) Quantum chemistry of solids 2) Brownian dynamics simulations of semi-rigid macromolecules 3) Molecular orbital studies of tubercostatic thioamides 4) Ab initio calculations on fluorine and silicon containing molecules 5) Gaussian and MNDO molecular orbital calculations on cage polyboranes 6) Molecular orbital calculations of the reaction path for the thermolysis of dioxetanes.

理论化学的最新成就与改进 程序和更快的计算机产生了对静止的需求， 更快的机器 经验丰富的用户希望解决更大的， 越来越多与实验相关的更大问题 化学家 同样，实验化学家，看到这些 结果，被迫成为新用户。 收购 最先进的计算设备是必不可少的， 现代化学系开展前沿研究， 培养下一代化学家。 美国加州州立大学化学系 (CSU)，萨克拉门托将在本科使用这项研究 机构（RUI）奖，由化学品 仪器计划，材料仪器 研究计划与高级科学研究的划分 计算机，以帮助获得先进的研究计算机， 将提供给化学教师在整个十九世纪 CSU校园。 购买这台计算机将有助于 培养和吸收本科生学习现代计算机方法学 并将加强以下化学领域的研究： 1)固体量子化学 2)半刚性大分子的布朗动力学模拟 3)抗结核硫代酰胺类化合物的分子轨道研究 4)氟和硅的从头计算 含分子 5)笼型分子轨道的Gaussian和MNDO计算 聚硼烷 6)反应路径的分子轨道计算 二氧杂环丁烷的热分解。