Rehabilitation of PBE-GGA for Layered Materials

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.

References in corpus (9)

• Electric Field Effect in Atomically Thin Carbon Films
• A Higher-Accuracy van der Waals Density Functional
• Nonlocal van der Waals density functional: The simpler the better
• Van der Waals bonding in layered compounds from advanced first-principles calculations
• van der Waals forces in density functional theory: The vdW-DF method
• Are we van der Waals ready?
• Testing several recent van der Waals density functionals for layered structures
• Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions
• A van der Waals density functional for solids

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