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arXiv · 0707.2088

Generalized gradient approximation for solids and their surfaces

John P. Perdew·Adrienn Ruzsinszky·Gabor I. Csonka·Oleg A. Vydrov·Gustavo E. Scuseria·Lucian A. Constantin·Xiaolan Zhou·Kieron Burke
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Abstract

Successful modern generalized gradient approximations (GGA) are biased toward atomic energies. Restoration of the first-principles gradient expansion for the exchange energy over a wide range of density gradients eliminates this bias. We introduce PBEsol, a revised Perdew-Burke-Ernzerhof GGA that improves equilibrium properties for many densely-packed solids and their surfaces.

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John P. Perdew, Adrienn Ruzsinszky, Gabor I. Csonka, Oleg A. Vydrov, Gustavo E. Scuseria, Lucian A. Constantin, Xiaolan Zhou, Kieron Burke. 2007-10-22. Generalized gradient approximation for solids and their surfaces. https://doi.org/10.1103/physrevlett.100.136406

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