Presidential Young Investigator/Path Integral Methods for Molecular Electronic Structure Calculations

大卫科克博士是由一个总统年轻的支持 研究者补助金从理论和计算 化学程序开发计算易处理 描述了许多体势面， 准确描述粘合断裂和形成。 这些 理论势能面是重要的， 进一步加深我们对化学反应的理解 分子水平的细节。 Coker计划利用路径之间的同构 多电子交换问题的积分公式， 大配分函数描述了经典的 环状聚合物分子之间的缔合平衡， 一种处理分子价相关运动的方法 电子。 Coker提出了几种新的加权方法， 规避已知相位问题的技术 用这种方法处理反对称多电子 波函数 这项研究的长期目标是 计算许多物体的势能面， 电子分布随时间动态变化， 核运动，因此提供了高水平的准确性 目前大多数分子动力学方法都缺少 化学反应系统的模拟。

Dr. David Coker is supported by a Presidential Young Investigator Grant from the Theoretical and Computational Chemistry Program to develop computationally tractable descriptions of many body potential surfaces which can accurately describe bond breakage and formation. These theoretical potential energy surfaces are important in furthering our understanding of chemical reactions at the molecular level of detail. Coker plans to exploit the isomorphism between the path integral formulation for the many electon exchange problem, and the grand partition function describing the classical association equilibrium between cyclic polymer molecules as a method for dealing with correlated motions of molecular valence electrons. Coker proposes the use of several novel weighting techniques to circumvent the known phase problems associated with this methodology in treating antisymmetric many electron wavefunctions. The long term goal of this research is the calculation of many body potential energy surfaces which allow the electronic distribution to vary dynamically with the nuclear motion, and therefore provide a high level of accuracy currently missing from most approches to molecular dynamic simulations of chemically reacting systems.