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

Authors :: Perdew JP
Ruzsinszky A
Csonka GI
Vydrov OA
Scuseria GE
Constantin LA
Zhou X
Burke K
Source :: Physical review letters [Phys Rev Lett] 2008 Apr 04; Vol. 100 (13), pp. 136406. Date of Electronic Publication: 2008 Apr 04.
Publication Year :: 2008
Abstract: 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.