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Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials
Peng, H Perdew, JP
Peng, H
Perdew, JP
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2017-02-15
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10.1103/PhysRevB.95.081105
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© 2017 American Physical Society. The structural and energetic properties of layered materials present a challenge to density functional theory with common semilocal approximations to the exchange-correlation energy. By combining the most widely used semilocal generalized gradient approximation (GGA), the Perdew-Burke-Ernzerhof (PBE) one, with the revised Vydrov-van Voorhis nonlocal correlation functional (rVV10), both excellent structural and energetic properties of 28 layered materials have been recovered with a judicious parameter selection. We term the resulting functional PBE+rVV10L, with the "L" indicating that it is for layered materials. Such a combination is not new, and only involves refitting a single global parameter. However, the resulting excellent accuracy suggests such a dispersion-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 22 interaction energies between molecules.
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Physical Review B
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