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cond-mat.mtrl-sci2011★ 234 cited
Hydrogen bonds and van der Waals forces in ice at ambient and high pressures
Biswajit Santra, Jiří Klimeš, Dario Alfè +5
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)…
cond-mat.mtrl-sci2011★ 4.6k cited
Van der Waals density functionals applied to solids
Jiří Klimeš, David R. Bowler, Angelos Michaelides
The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional…