Computer for Theoretical Chemistry and Chemical Physics

理论化学与化学物理计算机

• 批准号: 8921077
• 负责人: Lawrence Scott
• 金额: $ 26.83万
• 依托单位: Board of Regents, NSHE, obo University of Nevada, Reno
• 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: 1990-04-01 至 1991-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8921077&HistoricalAwards=false
• 关键词: Computer; Theoretical; Chemistry; Chemical; Physics

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 the quantum theory and statistical mechanics, and analyze much more completely the information derived from experiements. As a result, we 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 Nevada - Reno purchase a mini-supercomputer. This computer will be used in the following research areas of study: 1. Electron Impact Ionization 2. Properties of Doubly Excited States 3. The Effects of Rotation on Vibrational Mixing 4. Quantum Dynamics and Non Adiabatic Processes 5. Radiationless Relaxation of Excited Polyatomics in Condensed Media 6. Intramolecular Dynamics of Transient Complexes in Chemical Reactions.

在过去的三十年里，原子和分子系统的理论处理从高速计算设备的发展和演变中得到了很大的好处。特别是，在计算机的帮助下，科学家们现在能够探索量子理论和统计力学的无数含义，并更全面地分析来自实验的信息。因此，我们科学家更接近于实现能够理解和预测原子和分子的结构、动力学和反应性的最终目标。电子结构理论是现代计算机容量和速度提高的主要受益者之一。这份来自化学共享仪器项目的奖金将帮助内华达大学里诺分校的化学系购买一台微型超级计算机。这台计算机将用于以下研究领域：电子冲击电离双激发态的性质旋转对振动混合的影响量子动力学与非绝热过程凝聚介质中受激多原子的无辐射弛豫6。化学反应中瞬态配合物的分子内动力学。