Climbing the Density Functional Ladder: Non-Empirical 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 {\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.
Keywords
Cite
@article{arxiv.cond-mat/0306203,
title = {Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids},
author = {Jianmin Tao and John P. Perdew and Viktor N. Staroverov and Gustavo E. Scuseria},
journal= {arXiv preprint arXiv:cond-mat/0306203},
year = {2009}
}
Comments
4 pages, 1 figure, 1 table. updated with minor and yet necessary corrections. New references are added