CAREER: Matching Pursuit For Simulation of Quantum Processes

点击翻译按钮获取中文摘要

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.