Format

Send to

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

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

Author information

1
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.

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.

Supplemental Content

Full text links

Icon for American Physical Society
Loading ...
Support Center