Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces
Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces
Recently, Tao and Mo developed a new nonempirical semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density matrix expansion corrected to reproduce the fourth-order gradient expansion in the slowly varying limit, while the correlation part is based on the TPSS correlation model with a …