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Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
11.523
Zitationen
8
Autoren
2008
Jahr
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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