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April 4, 2008Physical Review Letters12,000 citationsOpen Access

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

JPJohn P. PerdewARAdrienn RuzsinszkyGCGábor I. Csonka

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Abstract

Popular modern generalized gradient approximations are biased toward the description of free-atom energies. Restoration of the first-principles gradient expansion for exchange over a wide range of density gradients eliminates this bias. We introduce a revised Perdew-Burke-Ernzerhof generalized gradient approximation that improves equilibrium properties of densely packed solids and their surfaces.

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Perdew et al. (2008) studied this question.

synapsesocial.com/papers/69d6f2a7f174babf6cab3c0chttps://doi.org/10.1103/physrevlett.100.136406
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