计算化学密度泛函理论分析报告.pptVIP

密度泛函理论 常用的量子化学计算方法 密度泛函法用于分子的成功是众多科学家多年不懈努力的结果，但首先归功于理论奠基人Kohn Walter Kohn’s theoretical work has formed the basis for simp-lifying the mathematics in descriptions of the bonding of atoms, the density-functional theory (DFT). The simplicity of the method makes it possible to study very large molecules. John Pople’s Contributions John Pople has developed quantum chemistry into a tool that can be used by the general chemist and has thereby brought chemistry into a new era where experiment and theory can work together in the exploration of the properties of molecular systems. Chemistry is