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Get Free AccessPopular 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.
John P Perdew, Adrienn Ruzsinszky, Gábor I. Csonka, Oleg A. Vydrov, Gustavo E. Scuseria, Lucian A. Constantin, Xiaolan Zhou, Kieron Burke (2008). Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces. , 100(13), DOI: https://doi.org/10.1103/physrevlett.100.136406.
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Type
Article
Year
2008
Authors
8
Datasets
0
Total Files
0
Language
en
DOI
https://doi.org/10.1103/physrevlett.100.136406
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