Ursula Röthlisberger, Kari Laasonen, et al.
Journal of Chemical Physics
The pressure-induced transition of H2O into the ice X phase, characterized by symmetric hydrogen bonding, is studied using ab initio molecular dynamics combined with ultrasoft pseudopotentials. A good description of the hydrogen bond is obtained only after gradient corrections to the local-density approximation are included. The transition into ice X is predicted at 49 GPa, in good agreement with experiment, when proton quantum fluctuations are treated within mean-field theory. Molecular-dynamics simulations show that a mode-softening description of the transition is appropriate. © 1992 The American Physical Society.
Ursula Röthlisberger, Kari Laasonen, et al.
Journal of Chemical Physics
Kari Laasonen, Alfredo Pasquarello
Computational Materials Science
O.L. Alerhand, A. Nihat Berker, et al.
Physical Review Letters
S. Sayan, N.V. Nguyen, et al.
Applied Physics Letters