Generalized Gradient Approximation Made Simple
John P. PerdewDepartment of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118Kieron BurkeDepartment of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118Matthias ErnzerhofDepartment of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118
1996en
ABI
Annotatsiya
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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