Theoretical Investigations of the Electronic Structure of Molecules

在这个项目中，理论和计算物理 化学系的化学课程，Parr教授 将研究治疗分子 电子结构将使用密度泛函方法 开发新的，计算效率高的方法， 分子性质和相关能的计算。 电负性、硬度和柔软度、局部硬度和 柔软度和反应性指数是可导出的化学概念 从密度泛函理论获得更多关于HSAB的见解 理论 Harris-Pratt-Yang路径积分法 Kohn-Sham密度泛函理论也将得到发展 作为单个分子的系综描述。 熵 考虑因素和信息理论将被使用，沿着 二阶密度矩阵，其中尖点条件是 用于优势。

In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Professor Parr will investigate alternative techniques for treating molecular electronic structure. Density functional methods will be used to develop new, computationally efficient methods for calculation of molecular properties and correlation energy. Electronegativity, hardness and softness, local hardness and softness, and reactivity index are chemical concepts derivable from density-functional theory to gain more insight into HSAB theory. The Harris-Pratt-Yang path integral approach to Kohn-Sham density-functional theory will be developed, as well as ensemble description of individual molecules. Entropy considerations and information theory will be used, along with the second order density matrix, wherein the cusp condition is used to advantage.