Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, and Matthias Ernzerhof
Phys. Rev. Lett. 77, 3865 – Published 28 October 1996; Erratum Phys. Rev. Lett. 78, 1396 (1997)
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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.

  • Received 21 May 1996

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

©1996 American Physical Society

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)

Authors & Affiliations

John P. Perdew, Kieron Burke, and Matthias Ernzerhof

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

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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Vol. 77, Iss. 18 — 28 October 1996

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