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.
- Received 13 July 2007
DOI:https://doi.org/10.1103/PhysRevLett.100.136406
©2008 American Physical Society