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Physical Review Letters

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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

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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