Ozone Depletion: High Performance Computing as a Tool for Unraveling the Mystery

[9417699] Steckler对大气中臭氧耗竭率的预测依赖于从产生的势能面计算反应速率。这种计算复杂的计算基于第一性原理，并通过一种称为变分过渡态理论（VTST）的技术来简化。即使进行了这些物理简化，一个典型的4-5个原子系统的从头计算也需要大约250小时的Cray C90计算机时间（最强大的美国矢量计算机）。项目第一部分的关键是努力采用为矢量多处理器开发的方法，并将它们转换为利用新的大规模并行系统。由此产生的软件（和转换技术）应该是化学家对各种问题的普遍兴趣。研究的第二部分将是将这些新制订的守则应用于南极的臭氧耗损。PI目前是圣地亚哥超级计算机中心（SDSC）的工作人员，并在加州州立大学圣地亚哥分校（CSUSD）任职。由于科罗拉多州立大学系统不提供博士学位，该机构主要是本科生机构，大部分项目旨在为科罗拉多州立大学化学专业提供高性能的计算环境

9417699 Steckler Predictions of ozone depletion rates in the atmosphere depend upon the calculation of reaction rates from a generated potential energy surface. This computationally complex calculation is based on first principles, and is simplified by a technique called the variational transition state theory (VTST). Even with these physical simplifications, ab initio calculations of a typical 4-5 atom system requires approximately 250 hours of Cray C90 computer time (the most powerful American Vector Computer). The crux of the first part of the project is the effort taking methods developed for vector multiprocessors and converting them to take advantage of new, massively parallel systems. The resulting software (and the conversion techniques) should be of general interest to chemists for a variety of problems. The second portion of the research will be the application of these newly developed codes to ozone depletion in the Antarctic. The PI is currently a member of the staff of the San Diego Supercomputer Center (SDSC), and has and appointment at the California State University -- San Diego (CSUSD). Since the CSU system does not offer Ph.D degrees, the institution qualifies as a predominantly undergraduate institution, and much of the program is aimed at providing high performance computing environment at CSUSD chemistry