Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation

摘要

We study for the first time the effect of the dependence of meta generalized gradient approximation (MGGA) for the exchange-correlation energy on its input, the kinetic energy density, through the dimensionless inhomogeneity parameter, α, that characterizes the extent of orbital overlap. This leads to a simple MGGA exchange functional, which interpolates between the single-orbital regime, where α 0, and the slowly varying density regime, where α ≈ 1, and then extrapolates to α →. When combined with a variant of the Perdew-Burke-Ernzerhof GGA correlation, the resulting MGGA performs equally well for atoms, molecules, surfaces, and solids.