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Generalized Gradient Approximation Made Simple

1996; American Physical Society; Volume: 77; Issue: 18 Linguagem: Inglês

10.1103/physrevlett.77.3865

1092-0145

John P. Perdew, Kieron Burke, Matthias Ernzerhof,

Quantum, superfluid, helium dynamics

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.