Restoring the density-gradient expansion for exchange in solids and surfaces

Phys Rev Lett. 2008 Apr 4;100(13):136406. doi: 10.1103/PhysRevLett.100.136406. Epub 2008 Apr 4.


Popular modern generalized gradient approximations are biased toward the description of free-atom energies. Restoration of the first-principles gradient expansion for exchange over a wide range of density gradients eliminates this bias. We introduce a revised Perdew-Burke-Ernzerhof generalized gradient approximation that improves equilibrium properties of densely packed solids and their surfaces.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.