Quantum Reaction Rates: Theory and Simulation

量子反应速率：理论与模拟

• 批准号: 2607850
• 金额: --
• 依托单位: University of Cambridge
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2021
• 资助国家: 英国
• 起止时间: 2021 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2607850
• 关键词: Quantum; Reaction; Rates; Theory; Simulation

The aim of this project is to understand better the effect of quantum tunnelling and zero point energy on chemical reaction dynamics. The student will start by using established approximate methods to simulate the tunnelling through a reaction barrier of a system coupled to a bath of oscillators. He will then develop a method to compute the reaction rates of this system using 'Matsubara dynamics', which gives a rigorous description of quantum dynamics in terms of path-integrals. In the last stage of the project, he will use the knowledge obtained from these studies to develop practical simulation methods capable of investigating quantum effects in reactions in solution and on metal surfaces.

这个项目的目的是更好地理解量子隧道效应和零点能量对化学反应动力学的影响。学生将开始使用已建立的近似方法来模拟通过反应势垒的隧道，该反应势垒与一组振荡器耦合。然后，他将开发一种使用“Matsubara动力学”计算该系统反应速率的方法，该方法从路径积分的角度对量子动力学进行了严格的描述。在项目的最后阶段，他将利用从这些研究中获得的知识开发实用的模拟方法，能够研究溶液和金属表面反应中的量子效应。