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Phys Rev Lett. 2008 Apr 4;100(13):136406. Epub 2008 Apr 4.

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

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Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA.

Erratum in

  • Phys Rev Lett. 2009 Jan 23;102(3):039902.


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.

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