Ab initio studies on high pressure phases of ice

Changyol Lee, David Vanderbilt, Kari Laasonen, Roberto Car, M. Parrinello

Research output: Contribution to journalArticlepeer-review

117 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)462-465
Number of pages4
JournalPhysical review letters
Issue number3
StatePublished - 1992

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy


Dive into the research topics of 'Ab initio studies on high pressure phases of ice'. Together they form a unique fingerprint.

Cite this