Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids

Jianmin Tao, John P. Perdew, Viktor N. Staroverov, and Gustavo E. Scuseria
Phys. Rev. Lett. 91, 146401 – Published 30 September 2003

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.

  • Figure
  • Received 8 June 2003

DOI:https://doi.org/10.1103/PhysRevLett.91.146401

©2003 American Physical Society

Authors & Affiliations

Jianmin Tao and John P. Perdew

  • Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA

Viktor N. Staroverov and Gustavo E. Scuseria

  • Department of Chemistry, Rice University, Houston, Texas 77005, USA

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 91, Iss. 14 — 3 October 2003

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review Letters

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×