Generalized gradient approximation for solids and their surfaces
classification
❄️ cond-mat.other
cond-mat.mtrl-sci
keywords
gradientgeneralizedsolidssurfacesapproximationapproximationsatomicbias
read the original abstract
Successful modern generalized gradient approximations (GGA) are biased toward atomic energies. Restoration of the first-principles gradient expansion for the exchange energy over a wide range of density gradients eliminates this bias. We introduce PBEsol, a revised Perdew-Burke-Ernzerhof GGA that improves equilibrium properties for many densely-packed solids and their surfaces.
This paper has not been read by Pith yet.
discussion (0)
Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.