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arXiv · 1612.03524

Rehabilitation of PBE-GGA for Layered Materials

Haowei Peng·John P. Perdew
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Abstract

The structural and energetic properties of layered materials propose a challenge to density functional theory with common semilocal approximations to the exchange-correlation. By combining the most-widely used semilocal generalized gradient approximation (GGA), Perdew--Burke--Ernzerhof (PBE), with the revised Vydrov--Van Voorhis non-local correlation functional (rVV10), both excellent structural and energetic properties of 28 layered materials were recovered with a judicious parameter selection. We term the resulting functional as PBE+rVV10L with "L" denoting for layered materials. Such combination is not new, and involves only refitting a single global parameter, however the resulting excellency suggests such corrected PBE for many aspects of theoretical studies on layered materials. For comparison, we also present the results for PBE+rVV10 where the parameter is determined by the 22 interaction energies between molecules.

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Haowei Peng, John P. Perdew. 2016-12-12. Rehabilitation of PBE-GGA for Layered Materials. https://doi.org/10.1103/physrevb.95.081105

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