Generalized Gradient Approximation Made Simple.

@article{Perdew1996GeneralizedGA,
  title={Generalized Gradient Approximation Made Simple.},
  author={Perdew and Burke and Ernzerhof},
  journal={Physical review letters},
  year={1996},
  volume={77 18},
  pages={
          3865-3868
        }
}
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… Expand
Exchange-Correlation Functionals
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Semilocal density functional obeying a strongly tightened bound for exchange
TLDR
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Hartree potential dependent exchange functional.
TLDR
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. Expand
Simple meta-generalization of local density functionals
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Two-dimensional limit of exchange-correlation energy functional approximations
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Connection between Hybrid Functionals and Importance of the Local Density Approximation.
TLDR
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. Expand
Generalized Gradient Approximation Correlation Energy Functionals Based on the Uniform Electron Gas with Gap Model.
TLDR
Two local gap models that are used in generalized gradient approximation (GGA) correlation functionals that satisfy numerous exact constraints for correlation energy are constructed. Expand
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 theExpand
Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals.
TLDR
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. Expand
Spin-dependent gradient correction for more accurate atomization energies of molecules.
TLDR
The here constructed exchange-correlation generalized gradient approximations (GGAs) show a broad applicability, and a good accuracy for many applications, because these corrected functionals significantly improve the atomization and binding energies of molecular systems, without worsening the behavior of the original functionals (PBEsol and PBEint). Expand
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