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穿和零点能对化学反应动力学的影响。学生将首先使用已建立的近似方法来模拟通过耦合到振荡器浴的系统的反应势垒的隧穿。然后，他将开发一种方法来计算该系统的反应速率使用“松原动力学”，它给出了严格的量子动力学的路径积分方面的描述。在项目的最后阶段，他将利用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。