Accurate Density Functional with Correct Formal Properties : A Step Beyond the Generalized Gradient Approximation

@inproceedings{Perdew1999AccurateDF,
  title={Accurate Density Functional with Correct Formal Properties : A Step Beyond the Generalized Gradient Approximation},
  author={John P Perdew and Stefan Kurth and Ale{\vs} Zupan},
  year={1999}
}
We approximate the exchange-correlation energy of density functional theory as a controll extrapolation from the slowly varying limit. While generalized gradient approximations (GGA’s) require only the local density and its first gradient as input, our meta-GGA also requires the orbi kinetic energy density. Its exchange energy component recovers the fourth-order gradient expans while its correlation energy is free of self-interaction error. Molecular atomization energies an metal surface… CONTINUE READING