Generalized Gradient Approximation Made Simple
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.
- Publication:
-
Physical Review Letters
- Pub Date:
- October 1996
- DOI:
- 10.1103/PhysRevLett.77.3865
- Bibcode:
- 1996PhRvL..77.3865P