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Functionals: Generalized Gradient Approximation

Different versions of the Generalized Gradient Approximation (GGA) are discussed in the following articles:

  • PW91: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
    J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais
    Phys. Rev. B 46, 6671 (1992) (subscription needed).
    PW91 has as an ingredient the LDA correlation and a choice need to be made between VWN, PZ, and PW.

  • PBE: Generalized Gradient Approximation Made Simple
    J. P. Perdew, K. Burke, and M. Ernzerhof
    Phys. Rev. Lett. 77, 3865 (1996) (subscription needed).
    PBE has as an ingredient the LDA correlation and a choice need to be made between VWN, PZ, and PW.

  • BLYP:
    Exchange: Density-functional exchange-energy approximation with correct asymptotic behavior
    A. D. Becke
    Phys. Rev. A 38, 3098 (1988) (subscription needed).
    Correlation: Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    C. Lee, W. Yang, and R. G. Parr
    Phys. Rev. B 37, 785 (1988) (subscription needed).



Maintained by: Ann Mattsson
Modified on: December 15, 2014