Purchase of a Departmental Computer System

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受益匪浅。特别是，在计算机的帮助下，科学家现在能够探索量子理论和统计力学的无数含义，并更完整地分析来自实验的信息。因此，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。这项来自化学共享仪器计划的奖项将帮助匹兹堡大学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：1.带电分子团簇性质的理论研究2.化学动力学中的问题3.多体量子系统的时间演化技术4.结构和动力学的从头算量子理论性质5.范德华分子的动力学6.凝聚相动力学研究7.涉及反常势能面的电子和振动能量转移的理论研究8.分子束散射实验分析

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