Generalized Gradient Approximation Made Simple (bibtex)

by John P. Perdew, Kieron Burke and Ernzerhof, Matthias

Abstract:

Generalized gradient approximations (GGA\textquoterights) 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.

DOI link

Reference:

Generalized Gradient Approximation Made Simple John P. Perdew, Kieron Burke and Ernzerhof, Matthias, Phys. Rev. Lett. 77, 3865-3868 (1996).

Bibtex Entry:

@article{PBE96,
	Pub-num = {026},
	Abstract = {Generalized gradient approximations (GGA{\textquoteright}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.},
	Author = {John P. Perdew and Kieron Burke and Ernzerhof, Matthias},
	Date-Modified = {2013-02-12 00:16:04 +0000},
	Doi = {10.1103/PhysRevLett.77.3865},
	Journal = {Phys. Rev. Lett.},
	Month = {Oct},
	Number = {18},
	Pages = {3865-3868},
	Publisher = {American Physical Society},
	Title = {Generalized Gradient Approximation Made Simple},
	url = {http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.77.3865},
	Volume = {77},
	Year = {1996},
	Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.77.3865}}