Physical Review Letters
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
✓ Free legal copy found
Preprint, hosted by Cornell University (arxiv.org)
This is the authors’ own version from before peer review, so it may differ from the published paper.
Read the free PDF →Other free copies
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.
DOI: 10.1103/physrevlett.100.136406 · Publisher: American Physical Society (APS)