Generalized Gradient Approximation Made Simple.

  title={Generalized Gradient Approximation Made Simple.},
  author={Perdew and Burke and Ernzerhof},
  journal={Physical review letters},
  volume={77 18},
Generalized gradient approximations (GGA’s) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental constants. Only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked. Improvements over PW91 include an accurate description of the linear response of the uniform… 

Figures and Tables from this paper

Exchange-Correlation Functionals

Crucial for the application of the density functional theory in the framework of the Kohn-Sham ansatz is the knowledge of the exchange-correlation functional, which usually is formulated in terms of

Semilocal density functional obeying a strongly tightened bound for exchange

This article presents a realistic “meta-GGA made very simple” (MGGA-MVS) for exchange that respects this optimal bound on the exchange energy, which no previous beyond-LSDA approximation satisfies.

Hartree potential dependent exchange functional.

The construction validates the use of the reduced Hartree ingredient in exchange-correlation functional development, opening the way to an additional rung in the Jacob's ladder classification of non-empirical density functionals.

Simple meta-generalization of local density functionals

The homogeneous electron gas (HEG) is a key ingredient in the construction of most exchange-correlation functionals of density-functional theory. Often, the energy of the HEG is parameterized as a

Two-dimensional limit of exchange-correlation energy functional approximations

We investigate the behavior of three-dimensional (3D) exchange-correlation energy functional approximations of density functional theory in anisotropic systems with two-dimensional (2D) character.

Connection between Hybrid Functionals and Importance of the Local Density Approximation.

Why the inclusion of Fock exchange, and its long-range-corrected form, dominate over the generalized gradient corrections to enhance the quality of the fundamental gap and to enhance excitation-energy estimations is discussed.

Approximating the Shifted Hartree-Exchange-Correlation Potential in Direct Energy Kohn-Sham Theory.

A uniform electron gas analysis is used to eliminate the need for these preliminary Kohn-Sham calculations, leading to a potential with an unconventional form that yields encouraging results, providing strong motivation for further research in DEKS theory.

Generalized Gradient Approximation Correlation Energy Functionals Based on the Uniform Electron Gas with Gap Model.

Two local gap models that are used in generalized gradient approximation (GGA) correlation functionals that satisfy numerous exact constraints for correlation energy are constructed.

Derivation of a generalized gradient approximation: The PW91 density functional

Real-space analysis decomposes the exchange-correlation energy of a many-electron system into contributions from all possible interelectronic separations u. The density-gradient expansion of the

Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals.

The self-consistent implementation of current-dependent (hybrid) meta-generalized gradient approximation (mGGA) density functionals using London atomic orbitals lead to a significantly improved description of the recently proposed perpendicular paramagnetic bonding mechanism, comparing well with CCSD(T) data.



ElectronicStructureof Solids‘91, edited Í by : P

  • Ziescheand H. Eschrig(AkademieVerlag, Berlin,
  • 1991

J. Comput. Chem

  • J. Comput. Chem
  • 1997

Phys. Rev. Lett. Phys. Rev. Lett

  • Phys. Rev. Lett. Phys. Rev. Lett
  • 1993

Geometriesof NO, ClB and PC

  • Chem. Soc. 101,
  • 1979

Phys. Rev. B

  • Phys. Rev. B
  • 1994

Mol. Phys

  • Mol. Phys
  • 1996

Permanent address: Department of Chemistry

  • Permanent address: Department of Chemistry

J. Chem. Phys

  • J. Chem. Phys
  • 1994