Purchase of a Departmental Computer System

购买部门电脑系统

• 批准号: 8922671
• 负责人: N. John Cooper
• 金额: $ 23万
• 依托单位: University of Pittsburgh
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1990
• 资助国家: 美国
• 起止时间: 1990-03-15 至 1991-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8922671&HistoricalAwards=false
• 关键词: Purchase; Departmental; Computer; System

The theoretical treatment of atomic and molecular systems has benefited greatly in the past thirty years from the development and evolution of high speed computing facilities. In particular, with the help of computers, scientists are now able to explore the myriad implications of quantum theory and statistical mechanics, and analyze much more completely the information derived from experiments. As a result, scientists are much closer to realizing the eventual goal of being able to understand and predict the structure, dynamics, and reactivity of atoms and molecules. Electronic structure theory has been one of the primary beneficiaries of the increased capacity and speed present in modern computers. This award from the Chemistry Shared Instrumentation Program will aid the Chemistry Department at the University of Pittsburgh purchase a mini-supercomputer. This computer will be used in the following research areas of study: 1. Theoretical Studies on the Nature of Charged Molecular Clusters 2. Problems in Chemical Dynamics 3. Techniques for Temporal Evolution of Many Body Quantum Systems 4. Ab Initio Quantum Theory of Structural and Dynamical Properties 5. Dynamics of Van der Waals Molecules 6. Investigations into Condensed Phase Dynamics 7. Theoretical Studies of Electronic and Vibrational Energy Transfer involving unusual Potential Energy Surfaces 8. Analysis of Molecular Beam Scattering Experiments

原子和分子系统的理论处理 在过去的三十年里， 和高速计算设施的发展。 在 特别是，在计算机的帮助下，科学家现在能够 探索量子理论的无数含义， 统计力学，并更全面地分析 来自实验的信息。 因此，科学家们 离实现最终目标更近了一步， 理解和预测结构、动力学和反应性 原子和分子。 电子结构理论一直是 能力提高的主要受益者之一， 现代计算机的速度。 化学共享仪器计划（Chemistry Shared Instruments Program） 将帮助牛津大学化学系 匹兹堡购买了一台迷你超级计算机。 此计算机将 用于以下研究领域： 1. 带电分子性质的理论研究 集群 2. 化学动力学问题 3. 多体量子的时间演化技术 系统 4. 结构和动力学的从头算量子理论 性能 5. 货车范德华分子动力学 6. 凝聚相动力学研究 7. 电子能和振动能的理论研究 涉及不寻常势能面的转移 8. 分子束散射实验分析