Acquisition of Computing Equipment for Computational Chemistry

购置计算化学用计算机设备

• 批准号: 9512473
• 负责人: Steven Davis
• 金额: $ 11.56万
• 依托单位: University of Mississippi
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-08-15 至 1999-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9512473&HistoricalAwards=false
• 关键词: Acquisition; Computing; Equipment; Computational; Chemistry

This award from the Academic Research Infrastructure Program will help the Department of Chemistry at University of Mississippi acquire a SGI Power Challenge L with four R8000 processors and 128MB of memory. The research activity to be supported includes high level ab initio and density functional calculations on a variety of molecules and reaction surfaces and rotational spectral modeling and fitting of weakly bound molecules. A workstation network of fast, modern computer workstations is a new way to satisfy the computing needs of chemistry departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities.

这项来自学术研究基础设施计划的奖项将帮助密西西比大学化学系获得配备四个 R8000 处理器和 128MB 内存的 SGI Power Challenge L。 所支持的研究活动包括对各种分子和反应表面的高水平从头算和密度泛函计算以及弱结合分子的旋转光谱建模和拟合。 由快速、现代计算机工作站组成的工作站网络是满足化学系计算需求的新方法。 这样的“计算机网络”还可以作为新理论代码和算法的开发环境，提供最先进的图形和可视化设施。