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

  • Sun J
  • Xiao B
  • Ruzsinszky A
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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.

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  • Jianwei Sun

  • Bing Xiao

  • Adrienn Ruzsinszky

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