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Most Cited Journal Articles 2005-Chemistry

Following is a CAS database record representing a highly cited journal article.

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CAS subject entries for this document include: Atomization enthalpy; Correlation energy; Electron gas; and 3 additional concepts.

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TITLE:	Generalized gradient approximation made simple
AUTHOR(S):	Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
CORPORATE SOURCE:	Dep. Phys. Quantum Theory Group, Tulane Univ., New Orleans, LA, 70118, USA
SOURCE:	Physical Review Letters (1996), 77(18), 3865-3868 CODEN: PRLTAO; ISSN: 0031-9007
PUBLISHER:	American Physical Society
LANGUAGE:	English

ABSTRACT:
Generalized gradient approxns. (GGA's) for the exchange-correlation energy improve upon the local spin d. (LSD) description of atoms, mols., and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental consts. 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.