Generalized Gradient Approximation Made Simple
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ID: 271433
1996
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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.
| Reference Key |
perdew1996physicalgeneralized
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|---|---|
| Authors | John P. Perdew;Kieron Burke;Matthias Ernzerhof; |
| Journal | physical review letters |
| Year | 1996 |
| DOI |
doi:10.1103/PhysRevLett.77.3865
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