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Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures

Author(s): Santra, Biswajit; Klimeš, Jiří; Alfè, Dario; Tkatchenko, Alexandre; Slater, Ben; et al

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Abstract: The first principles methods, density-functional theory and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen bonding in ambient and high-pressure phases of ice. At higher pressure, the contribution to the lattice energy from vdW increases and that from hydrogen 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 density-functional theory exchange-correlation functionals which neglect vdW forces are greatly overestimated.
Publication Date: Oct-2011
Electronic Publication Date: 25-Oct-2011
Citation: Santra, Biswajit, Klimeš, Jiří, Alfè, Dario, Tkatchenko, Alexandre, Slater, Ben, Michaelides, Angelos, Car, Roberto, Scheffler, Matthias. (2011). Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures. Physical Review Letters, 107 (18), 10.1103/PhysRevLett.107.185701
DOI: doi:10.1103/PhysRevLett.107.185701
ISSN: 0031-9007
EISSN: 1079-7114
Pages: 185701-1 - 185701-5
Type of Material: Journal Article
Journal/Proceeding Title: Physical Review Letters
Version: Final published version. Article is made available in OAR by the publisher's permission or policy.

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