Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes.

摘要: Interpolating the exchange–correlation energy along density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased toward weakly correlated regime. These interpolations can be performed at global (integrated over all spaces) or local level, using densities. Many features relevant densities as well several different ways construct these interpolations, including comparisons between and variants, investigated here for analytically solvable Hooke’s atom series, which allows an exploration correlation regimes. We also analyze define kinetic density, focusing on peak in potential.