Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

P. Perdew, John; A. Chevary, J.; H. Vosko, S.; Alan Jackson, Koblar; R. Pederson, Mark; J. Singh, David; Fiolhais, Carlos

doi:10.1103/physrevb.46.6671

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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

Published in Physical review. B, Condensed matter • Sep 15, 1992

Authors:

John P. Perdew

J. A. Chevary

S. H. Vosko

Abstract

Generalized gradient approximations (GGA's) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang have developed a GGA based on real-space cutoff of the spurious long-range components of the second-order gradient expansi...

Subject

Physics

Local-density approximation

Curvature

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