Generalized Gradient Approximation Made Simple

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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.

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Authors: John P. Perdew iD (Tulane University); Kieron Burke iD (Tulane University); Matthias Ernzerhof iD (Tulane University)
Published in: Physical Review Letters, vol. 77, no. 18, pp. 3865-3868
Publication date:28/10/1996
Publisher:American Physical Society
Document type:Article
Language:English
DOI: 10.1103/physrevlett.77.3865
ISSN:0031-9007, 1079-7114, 1092-0145
Open access: Open access Green: copy in an institutional or subject repository – Nature's symphony (license: CC-BY-SA, accepted version (post-print))
Cited by:215,062
Subjects:
Advanced Chemical Physics Studies (Physical Sciences > Physics and Astronomy > Atomic and Molecular Physics, and Optics)
Physics of Superconductivity and Magnetism (Physical Sciences > Physics and Astronomy > Condensed Matter Physics)
Advanced Physical and Chemical Molecular Interactions (Physical Sciences > Chemistry > Physical and Theoretical Chemistry)
generalized gradient approximation, exchange-correlation energy, local spin density, jellium model, linear response, scale invariance, exchange-correlation potential, density functional theory
Identifiers: OpenAlex W1981368803 · PMID 10062328

Central index data: OpenAlex (CC0 license).

Summary: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.
ISSN:0031-9007
1079-7114
1092-0145
DOI:10.1103/physrevlett.77.3865