论文标题
DFT的绝热连接的本地和全球插值：在不同相关方面的研究
Local and global interpolations along the adiabatic connection of DFT: A study at different correlation regimes
论文作者
论文摘要
沿密度固定的密度函数理论的固定绝热连接的交换相关能量是建立近似值的一种有前途的方法，而近似值不会偏向弱相关的态度。这些插值可以使用能量密度在全球（在所有空间上集成）或本地一级进行。这里研究了相关能量密度的许多特征以及几种不同的构建这些插值的方法，包括全球和本地变体之间的比较，用于分析可解决的Hooke的Atom系列，从而允许探索不同的相关方案。我们还分析了定义相关能量密度的不同方法，重点是动力学相关电位的峰值。
Interpolating the exchange-correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased towards the weakly correlated regime. These interpolations can be done at the global (integrated over all spaces) or at the local level, using energy densities. Many features of the relevant energy densities as well as several different ways to construct these interpolations, including comparisons between global and local variants, are investigated here for the analytically solvable Hooke's atom series, which allows for an exploration of different correlation regimes. We also analyze different ways to define the correlation kinetic energy density, focusing on the peak in the kinetic correlation potential.
