Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
نویسندگان
چکیده
John P. Perdew, Adrienn Ruzsinszky, Gábor I. Csonka, Oleg A. Vydrov, Gustavo E. Scuseria, Lucian A. Constantin, Xiaolan Zhou, and Kieron Burke Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA Department of Chemistry, Budapest University of Technology and Economics, H-1521 Budapest, Hungary Department of Chemistry, Rice University, Houston, Texas 77005, USA Donostia International Physics Center, E-20018, Donostia, Basque Country Departments of Chemistry and of Physics, University of California, Irvine, Irvine, California 92697, USA (Received 13 July 2007; published 4 April 2008)
منابع مشابه
Comment on "restoring the density-gradient expansion for exchange in solids and surfaces".
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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