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

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

2003-06-08

arxiv.org/abs/cond-mat/0306203v2

Phys.Rev.Lett.91:146401,2003

Physics

Condensed Matter

Materials Science

4 pages, 1 figure, 1 table. updated with minor and yet necessary corrections. New references are added

Scientific paper

10.1103/PhysRevLett.91.146401

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.

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