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

9417699斯特克勒对大气中臭氧消耗率的预测取决于从产生的势能面计算出的反应速率。这种计算复杂的计算是基于第一原理的，并通过一种称为变分过渡态理论(VTST)的技术来简化。即使有了这些物理简化，一个典型的4-5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)。该项目第一部分的关键是努力采用为向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的优势。由此产生的软件(和转换技术)应该会引起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开发的代码应用于南极的臭氧消耗。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(CSU.S.)任职。由于CSU系统不提供博士学位，该机构符合以本科生为主的机构的资格，该项目的大部分目的是在CSU化学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