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Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
Physical Review Letters · 2008 · Vol. 100(13) · pp. 136406–136406
John P. Perdew✉(Tulane University)Adrienn Ruzsinszky(Tulane University)Gábor I. Csonka(Budapest University of Technology and Economics)Oleg A. Vydrov(Rice University)Gustavo E. Scuseria(Rice University)Lucian A. Constantin(Donostia International Physics Center)Xiaolan Zhou(Tulane University)Kieron Burke(University of California, Irvine)
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.
Advanced Chemical Physics StudiesZeolite Catalysis and Synthesisnanoparticles nucleation surface interactionsRange (aeronautics)Density gradientConcentration gradientAtom (system on chip)PhysicsStatistical physicsMaterials scienceQuantum mechanicsChemistryComputer science
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