Climbing the Density Functional Ladder: Nonempirical Meta Generalized Gradient Approximation Designed for Molecules and Solids
Abstract
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 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.
- Publication:
-
Physical Review Letters
- Pub Date:
- September 2003
- DOI:
- 10.1103/PhysRevLett.91.146401
- arXiv:
- arXiv:cond-mat/0306203
- Bibcode:
- 2003PhRvL..91n6401T
- Keywords:
-
- 71.15.Mb;
- 31.15.Ew;
- 71.45.Gm;
- Density functional theory local density approximation gradient and other corrections;
- Density-functional theory;
- Exchange correlation dielectric and magnetic response functions plasmons;
- Condensed Matter - Materials Science
- E-Print:
- 4 pages, 1 figure, 1 table. updated with minor and yet necessary corrections. New references are added