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)

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

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