Journal
PHYSICAL REVIEW B
Volume 95, Issue 8, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.95.081105
Keywords
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Funding
- Center for the Computational Design of Functional Layered Materials, an Energy Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012575]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
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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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