Phys. Rev. Lett. 77, 3865–3868 (1996)Generalized Gradient Approximation Made SimpleSee Also: Erratum Received 21 May 1996; published in the issue dated 28 October 1996 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. © 1996 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.77.3865
DOI:
10.1103/PhysRevLett.77.3865
PACS:
71.15.Mb, 71.45.Gm
See AlsoComment: Yingkai Zhang and Weitao Yang, Comment on “Generalized Gradient Approximation Made Simple”, Phys. Rev. Lett. 80, 890 (1998). Erratum: John P. Perdew, Kieron Burke, and Matthias Ernzerhof, Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)], Phys. Rev. Lett. 78, 1396 (1997). Reply: J. P. Perdew, K. Burke, and M. Ernzerhof, Perdew, Burke, and Ernzerhof Reply:, Phys. Rev. Lett. 80, 891 (1998). |
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