CAREER: Matching Pursuit For Simulation of Quantum Processes

职业：量子过程模拟的匹配追求

• 批准号: 0345984
• 负责人: Victor Batista
• 金额: $ 50.8万
• 依托单位: Yale University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-02-01 至 2009-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0345984&HistoricalAwards=false
• 关键词: CAREER; Matching; Pursuit; Simulation; Quantum

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.

耶鲁大学的维克托巴蒂斯塔通过职业奖获得理论和计算化学项目的支持，以开发严格的时间依赖性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复合物中光解离动力学的计算研究，重点是臭氧-水系统。 此外，他还将开展教育活动，通过在万维网上交流和分发教学材料，将这一新颖的研究引入本科课程。计算研究等在详细的分子水平上解决臭氧反应性的基本方面，对方法的准确性和易处理性具有高度的信心。 这些研究的影响可能会增加对平流层臭氧消耗、全球气候变化以及臭氧在水处理过程中的使用的了解。 教育活动介绍了一个选择的专题研究问题的本科科学教育，和网络档案创建一个公共领域的资源，学生和教师都可以交换多种方法的主题。