Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids

Tao, Jianmin; Perdew, John P.; Staroverov, Viktor N.; Scuseria, Gustavo E.

Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids

Authors

Tao, Jianmin

Perdew, John P.

Staroverov, Viktor N.

Scuseria, Gustavo E.

Description

The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation energy that satisfies exact constraints without empirical parameters. The exchange and correlation terms respect {\it two} paradigms: one- or two-electron densities and slowly-varying densities, and so describe both molecules and solids with high accuracy, as shown by extensive numerical tests. This functional completes the third rung of ``Jacob's ladder'' of approximations, above the local spin density and GGA rungs.
4 pages, 1 figure, 1 table. updated with minor and yet necessary corrections. New references are added