# Generalized Gradient Approximation Made Simple

**John P. Perdew****Kieron Burke****Matthias Ernzerhof**

CiteWeb id: 19960000000

CiteWeb score: 60229

DOI: 10.1103/PhysRevLett.77.3865

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. [S0031-9007(96)01479-2] PACS numbers: 71.15.Mb, 71.45.Gm Kohn-Sham density functional theory [1,2] is widely used for self-consistent-field electronic structure calculations of the ground-state properties of atoms, molecules, and solids. In this theory, only the exchange-correlation energy EXC › EX 1 EC as a functional of the electron spin densities n"srd and n#HASH#srd must be approximated. The most popular functionals have a form appropriate for slowly varying densities: the local spin density (LSD) approximation Z d 3 rn e unif

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- www.wag.caltech.edu/home/rpm/dft_course/pbe.pdf
- chem.ps.uci.edu/~kieron/dft/pubs/PBE96.pdf
- dft.uci.edu/pubs/PBE96.pdf
- electronpoormaterials.wdfiles.com/local--files/start/vasp%20pbe%20ernzerhof%201996.pdf
- www.chem.uci.edu/~kieron/dft/pubs/PBE96.pdf
- www.ncbi.nlm.nih.gov/pubmed/10062328
- www.osti.gov/scitech/biblio/389378
- link.aps.org/doi/10.1103/PhysRevLett.77.3865
- adsabs.harvard.edu/abs/1996PhRvL..77.3865P
- www.chem.uci.edu/~kieron/dft/bibtexbrowser.php?key=PBE96&bib=burkegroup.bib
- cat.inist.fr/?aModele=afficheN&cpsidt=11022050
- dft.uci.edu/bibtexbrowser.php?key=PBE96&bib=burkegroup.bib
- ci.nii.ac.jp/naid/80009233719

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