Insights from the density functional performance of water and water-solid interactions: SCAN in relation to other...

Accurate prediction of water properties in its gas and condensed phases, including the interaction of water with surfaces, is of prime importance for many scientific disciplines. However, accurate simulation of all water properties together within semilocal approximations of the density functional theory possesses great challenges. The Strongly Constrained and Appropriately Normed semilocal density functional, which satisfies 17 known exact constraints and includes the intermediate range van der Waals interaction, performs quite well for different properties of water including the correct energy ordering of isomers. Despite its impressive performance, the energy overestimation for water isomers, ice lattice energies, and volume underestimation for ice are noticeable. However, it is recently shown that [S. Jana et al., J. Chem. Theory Comput. 16(2), 974-987 (2020)] meta-generalized gradient approximations based on the density matrix expansion [i.e., Tao-Mo (TM) and revised TM (revTM)] can achieve quite a good accuracy for the diverse properties of water. In this paper, we assess the performance of the dispersion corrected counterparts of the TM and revTM functionals. It is shown that the dispersion corrected counterparts of both methods are also quite accurate for diverse water properties, especially for the water-solid interactions. Moreover, the extent of accuracy of TM-based functionals is also analyzed from the viewpoint of the density and functional-driven error. Finally, a comparison in the performance of the dispersion corrected functionals is exhibited. It is shown that the "Optimized Power" damping function together with Grimme's D3 correction and revTM functional is in excellent agreement for the water adsorption on carbon nanostructure materials and ice-lattice mismatch problem without deviating accuracy of other water properties compared to its bare functional.