Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids.
By Jianmin Tao, J. Perdew, V. Staroverov, Gustavo E. Scuseria. Physical Review Letters, 2003
4,823 citations recorded by the source corpus.
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.
Subfields: Atomic and Molecular Physics, and Optics, Spectroscopy
View Paper: https://www.semanticscholar.org/paper/14ffa269871af1f52191e52193b12ca6fc3b977f
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Citations in the corpus
- Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning (2020, background): “Supplementary Figure S11 shows the comparison of the calculated gaps between TPSS and HLE17.”
- Designing meaningful density functional theory calculations in materials science—a primer (2004, background): “Tao, Perdew and co-workers recently constructed a parameter free meta-GGA, TPSS [19].”