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Restoring the density-gradient expansion for exchange in solids and surfaces
Preprint
John P. Perdew ,
Adrienn Ruzsinszky ,
Gabor I. Csonka ,
Oleg A. Vydrov ,
Gustavo E. Scuseria ,
Lucian A. Constantin ,
Xiaolan Zhou ,
Kieron Burke
01 November 2007
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Abstract
Successful modern generalized gradient approximations (GGA's) are biased toward atomic energies. Restoration of the first-principles gradient expansion for exchange over a wide range of density gradients eliminates this bias. We introduce PBEsol, a revised Perdew-Burke-Ernzerhof GGA that improves equilibrium properties of densely-packed solids and their surfaces.