Performance of Tao-Mo Semilocal Functional with rVV10 Dispersion-Correction: Influence of Different Correlation.

We construct van der Waals corrected semilocal density functionals based on the Tao-Mo (TM) (Phys. Rev. Lett. 2016, 117, 073001) metageneralized gradient approximation combined with the revised Vydrov-Voorhis (rVV10) long-range correlation. We found that the combination of TM (TM exchange with TM correlation) and TMTPSS (TM exchange with TPSS correlation) semilocal functionals with rVV10 nonlocal correlation is suitable for both molecular and solid-state applications. The performance of both the functionals (TM + rVV10L and TMTPSS + rVV10L, where L stands for layers) is also demonstrated for the noble-gas solids, noncovalent interaction of molecules, and physisorption of rare gas on metal surfaces. We observe that although the rVV10L parameter is fixed from the layered materials, these perform equivalently better for different dispersion-dominated molecular systems. Physical insights of different correlation effects and choice of the rVV10 parameter on the functional performance are also justified.