Purchase of High Speed Multi-processor Computer with Parallel Capabilities

该奖项来自化学研究仪器和设备项目，将帮助埃默里大学化学系购买一台并行计算设备。该设备将加强许多领域的研究，包括：a .势能表面，反应速率和机制，以及燃烧相关反应和其他反应的动力学。B.结合“从头算分子轨道+分子力学”的复杂“真实”分子体系反应研究。涉及分子激发态的基本反应的从头算理论研究。D.过渡金属原子、离子、配合物和团簇配合物的结构和反应从头算理论研究。E.凝聚态化学的模拟与计算方法。F.分子动力学与振动的理论与计算。G.自由基碰撞动力学。随着并行计算代码的出现，具有并行能力的多处理器计算机正在被更多地使用，并被集成到现有的工作站集群中。网络最重要的特征是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，并支持整个部门并行处理的最先进应用的研究。

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.