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Path-integral molecular dynamics simulations based on density functionaltheory employing exchange-correlation density functionals capable of treatingnonlocal van der Waals (vdW) interactions self-consistently provide aremarkably accurate description of ambient water. Moreover, they suggest thatwater's structure may be impacted by a combined influence between nuclearquantum effects and vdW interactions. The latter strongly favor the formationof a high-density liquid, whereas the inclusion of the former mitigates this bydecreasing the mean hydrogen-bond (H-bond) distance. Examining the structure ofwater reveals that while the major fraction of molecules do in fact exhibit thetraditional picture of near-tetrahedral coordination, the liquid considerablysofter than previously simulations have suggested, including a much lowerproportion of molecules double-donating H-bonds as well as a much largerdistribution of their angles.

The Combined Influence of Nuclear Quantum Effects and van der Waals Interactions on the Structure of Ambient Water