Purchase of High Speed Multi-processor Computer with Parallel Capabilities

购买具有并行功能的高速多处理器计算机

• 批准号: 9505522
• 负责人: Keiji Morokuma
• 金额: $ 30万
• 依托单位: Emory University
• 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: 1995-03-01 至 1996-02-29
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9505522&HistoricalAwards=false
• 关键词: Purchase; Speed; Multi; processor; Computer

This award from the Chemistry Research Instrumentation and Facilities Program will assist the Department of Chemistry at Emory University in the purchase of a parallel computational facility. This equipment will enhance research in a number of areas including the following: A. Potential Energy Surfaces, Reaction Rates and Mechanisms, and Dynamics of Combustion Related Reactions and Other Reactions. B. Combined `ab initio Molecular Orbital + Molecular Mechanics` Studies of Reactions of Complicated `Real` Molecular Systems. C. Ab initio theoretical studies of elementary reactions involving excited states of molecules. D. Ab initio theoretical studies of structures and reactions of transition metal atoms, ions, complexes and cluster complexes. E. Simulation and Computational Approach to Condensed Matter Chemistry. F. Theory and Computation of the Dynamics and Vibrations of Molecules. G. The collision dynamics of radicals. Multi-processor computers with parallel capability are being used more, with the advent of parallel computing codes and are being integrated into existing workstation clusters. The most important feature of a network is that it can simultaneously satisfy departmental computing needs, serve as a development environment for new theoretical codes and algorithms, provide state of the art graphics and visualization facilities, and support research in state-of-the-art applications of parallel processing for the entire department.

该奖项由化学研究仪器和设施 该计划将协助埃默里大学化学系， 购买并行计算设备。 该设备将 加强在一些领域的研究，包括以下方面：A. 势能面，反应速率和机制，动力学 燃烧相关反应和其他反应。 B。 组合`ab 从头算分子轨道+分子力学`反应的研究 复杂的“真实的”分子系统。 C. 从头算理论研究 涉及分子激发态的基元反应。 D. AB 过渡态结构和反应的第一性理论研究 金属原子、离子、络合物和簇合物。 E. 仿真和 凝聚态化学的计算方法。 F. 理论和 分子动力学和振动的计算。 G. 的 自由基的碰撞动力学 具有并行能力的多处理器计算机正被越来越多地使用， 随着并行计算代码的出现， 现有的工作站集群。 网络最重要的特征 它可以同时满足部门计算需求， 作为新的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，以及 支持并行处理最新应用研究 为整个部门。