CAREER: Matching Pursuit For Simulation of Quantum Processes

耶鲁大学的Victor Batista通过CAREER奖得到了理论与计算化学项目的支持，他开发了严格的时间依赖方法来模拟多原子系统中的量子过程。他将把这些新方法应用于水合配合物光解动力学的计算研究，重点是臭氧-水系统。此外，他还将开展教育活动，通过在万维网上交换和分发教学材料，将这项新颖的研究引入本科课程。诸如此类的计算研究在详细的分子水平上解决了臭氧反应性的基本方面，并高度确信该方法是准确和易于处理的。这类研究的影响可能会增进对平流层臭氧耗竭、全球气候变化以及在水处理过程中使用臭氧的了解。教育活动将专题研究问题的选择引入本科科学教育，网络档案创建了一个公共领域资源，学生和教师可以在其中交换多种方法来研究主题。

Victor Batista of Yale University is supported by the Theoretical and Computational Chemistry Program through a CAREER award to develop rigorous time-dependent methods for simulating quantum processes in polyatomic systems. He will apply these new methods in a computational study of photodissociation dynamics in hydrated complexes, with emphasis on the ozone-water system. Also, he will develop educational activities that introduce this novel research into the undergraduate curriculum via the exchange and distribution of pedagogical material on the World Wide Web.Computational studies such as these address fundamental aspects of ozone reactivity at a detailed molecular level, with high confidence that the methodology is accurate and tractable. The impact of such studies is likely to add to the understanding of stratospheric ozone depletion, changes in global climate, and the use of ozone in water treatment processes. The educational activities introduce a selection of topical research problems to the undergraduate science education, and the web archive creates a public domain resource where both students and teachers can exchange multiple approaches to the subject matter.