Generalized Gradient Approximation Made Simple

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias

doi:10.1103/PhysRevLett.77.3865

Generalized Gradient Approximation Made Simple

Oct 28, 1996

Published in:

Phys.Rev.Lett. 77 (1996) 18, 3865

Published: Oct 28, 1996

DOI:

10.1103/PhysRevLett.77.3865

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Abstract: (APS)

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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