密度泛函理论新进展及应用.pptVIP

密度泛函理论新进展及应用 杨金龙 中国科学技术大学 内容 密度泛函理论新进展 石墨烯条带体系的第一性原理计算研究 密度泛函理论新进展 理论体系 交换相关泛函、含时密度泛函、动力学平均场、密度泛函微扰理论 数值方法 基组、格点、线性标度 应用 物理、化学、生物、材料、纳米科学、光谱学 Part I: 理论体系 LDA underestimates Ec but overestimates Ex, resulting in unexpectedly good values of Exc. The LDA has been applied in, calculations of band structures and total energies in solid-state physics. In quantum chemistry,it is much less popular, because it fails to provide results that are accurate enough to permit a quantitative discussion of the chemical bond in molecules. Any real system is spatially inhomogeneous, it has a spatially var