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Journal article

Generalized Gradient Approximation Made Simple.

Perdew J, Burke K, Ernzerhof M ...see all

Physical review letters, vol. 77 (1996) pp. 3865-3868

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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.

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Authors

  • John P. Perdew

  • K Burke

  • M Ernzerhof

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