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Physical Review Letters

    Generalized Gradient Approximation Made Simple

    John P. Perdew, Kieron Burke, and Matthias Ernzerhof

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

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    Phys. Rev. Lett. 77, 3865 – Published 28 October, 1996Erratum Phys. Rev. Lett. 78, 1396 (1997)

    DOI: https://doi.org/10.1103/PhysRevLett.77.3865

    Abstract

    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 electron gas, correct behavior under uniform scaling, and a smoother potential.

    Erratum

    Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

    John P. Perdew, Kieron Burke, and Matthias Ernzerhof
    Phys. Rev. Lett. 78, 1396 (1997)

    Comments & Replies

    Perdew, Burke, and Ernzerhof Reply:

    J. P. Perdew, K. Burke, and M. Ernzerhof
    Phys. Rev. Lett. 80, 891 (1998)

    Comment on “Generalized Gradient Approximation Made Simple”

    Yingkai Zhang and Weitao Yang
    Phys. Rev. Lett. 80, 890 (1998)

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