论文标题
密度功能理论中的LIEB变异原理
Lieb variation principle in density-functional theory
论文作者
论文摘要
Lieb的密度功能理论的凸表格以教学方式提出，强调了其与Hohenberg-Kohn理论的联系以及与Levy的约束搜索理论的联系。讨论了Hohenberg-Kohn和Lieb变异原则，突出了基态能量与通用密度功能之间的双重关系。审查了LIEB变异原理的应用，证明了如何利用它来计算原子和分子的Kohn-Sham潜力，以研究通过高精度多体制方法的交换相关功能和绝热连接，并计算出Atoms and Molecules的交换孔和能量密度。
Lieb's convex formulation of density-functional theory is presented in a pedagogical manner, emphasizing its connection to Hohenberg-Kohn theory and to Levy's constrained-search theory. The Hohenberg-Kohn and Lieb variation principles are discussed, highlighting the dual relationship between the ground-state energy and the universal density functional. Applications of the Lieb variation principle are reviewed, demonstrating how it may be utilized to calculate the Kohn-Sham potential of atoms and molecules, to study the exchange-correlation functional and the adiabatic connection by high-precision many-body methods, and to calculate the exchange-correlation hole and energy densities of atoms and molecules.
