Presidential Faculty Fellows

John Zhang获得了来自美国哈佛大学的 理论和计算化学计划，以开发新的 理论和计算方法的第一原理， 将使化学家能够理解和预测复杂的化学反应 准确可靠。 研究将集中在两个领域， 兴趣包括气相反应动力学和气体表面反应 流程. 气相工作将寻求开发实用的 精确可靠的量子动力学计算方法 多原子反应的计算及其直接应用 实验性的硅藻反应。 主 所采用的方法是时间相关的波包方法。 气体表面工作也将使用时间相关波包 探索刚性固体表面上反应过程的方法， 包括校正。 尽管化学的物理定律已经被阐明 自从半个世纪前发现量子力学以来， 这些定律在解决真实的化学问题中的实际和有用的应用 问题仍然是一个遥远的可能性，由于极端困难， 解决复杂的量子力学方程。 尽管 在电子结构理论方面取得了重大进展， 只有最简单的化学反应系统才适合研究， 第一原理理论方法 张已经开发了一些 计算方法提供了基本的理论见解 简单反应系统的化学动力学， 将这些技术应用于简单的化学反应， 有实验数据。

John Zhang is supported by a Presidential Faculty Fellow Award from the Theoretical and Computational Chemistry Program to develop new theoretical and computational methodologies from first principles that will enable chemists to understand and predict complex chemical reactions accurately and reliably. The research will focus on two areas of interest including gas-phase reaction dynamics and gas-surface reaction processes. The gas-phase work will seek to develop practical computational methods for accurate and reliable quantum dynamics calculations of polyatomic reactions with immediate applications to diatom-diatom reactions of experiential interest. The primary methodology to be employed is the time dependent wave packet approach. The gas-surface work will also use the time dependent wave packet approach to explore reaction processes on rigid solid surfaces which include corregation. Although the physical laws that underlie chemistry have been elucidated since the discovery of quantum mechanics over half a century ago, practical and useful applications of these laws to solve real chemical problems still remains a remote possibility due to the extreme difficulty of solving the complex quantum mechanical equations. Despite the significant progress that has been made in electronic structure theory, only the simplest chemical reaction systems are amenable to study by first principle theoretical methods. Zhang has developed a number of computational approaches which provide fundamental theoretical insights into the chemical dynamics of simple reacting systems, and he is applying these techniques to simple chemical reactions for which reliable experimental data exists.