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arXiv · 1108.0304

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

Biswajit Santra·Jiří Klimeš·Dario Alfè·Alexandre Tkatchenko·Ben Slater·Angelos Michaelides·Roberto Car·Matthias Scheffler
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Abstract

The first principles approaches, density functional theory (DFT) and quantum Monte 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. At higher pressure, the contribution to the lattice energy from vdW increases and that from H bonding decreases, leading vdW to have a substantial effect on the transition pressures between the crystalline ice phases. An important consequence, likely to be of relevance to molecular crystals in general, is that transition pressures obtained from DFT functionals which neglect vdW forces are greatly overestimated.

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Biswajit Santra, Jiří Klimeš, Dario Alfè, Alexandre Tkatchenko, Ben Slater, Angelos Michaelides, Roberto Car, Matthias Scheffler. 2011-08-01. Hydrogen bonds and van der Waals forces in ice at ambient and high pressures. https://doi.org/10.1103/physrevlett.107.185701

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