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The first principles approaches, density functional theory (DFT) and quantumMonte Carlo, have been used to examine the balance between van der Waals (vdW)forces and hydrogen (H) bonding in ambient and high pressure phases of ice. Athigher pressure, the contribution to the lattice energy from vdW increases andthat from H bonding decreases, leading vdW to have a substantial effect on thetransition pressures between the crystalline ice phases. An importantconsequence, likely to be of relevance to molecular crystals in general, isthat transition pressures obtained from DFT functionals which neglect vdWforces are greatly overestimated.

Hydrogen bonds and van der Waals forces in ice at ambient and high pressures