Revisiting first principles van der Waals corrections based on maximally localized Wannier functions

Abstract

The dependence of structural and dynamical properties of ambient water on a newly introduced scaling factor γs for the formulation of van der Waals (vdW) corrections based on maximally localized Wannier functions was systematically investigated via conventional first principles MD and ring-polymer MD at constant NPT conditions. We find that this small modification improves the description of both the properties. This occurs along with a slight reduction of the density to ∼0.97 g/cm3, provided that the value of γs is appropriately selected. This correction allows for a significant improvement toward a reliable and quantitative performance of first principles simulations.