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.

Keywords

Simple (philosophy)ScalingStatistical physicsLinear scalePhysicsSpin densitySpin (aerodynamics)Local-density approximationKohn–Sham equationsQuantum mechanicsElectronic structureDensity functional theoryCondensed matter physicsMathematicsThermodynamicsGeometry

Affiliated Institutions

Tulane University US

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Publication Info

Year: 1996
Type: article
Volume: 77
Issue: 18
Pages: 3865-3868
Citations: 198843
Access: Closed

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APA Style

                            
                                    John P. Perdew, 
                                
                                    Kieron Burke, 
                                
                                    Matthias Ernzerhof
                                
                            (1996). 
                            Generalized Gradient Approximation Made Simple. 
                            Physical Review Letters
                            , 77
                            (18)
                            , 3865-3868.
                            https://doi.org/10.1103/physrevlett.77.3865

Identifiers

DOI: 10.1103/physrevlett.77.3865