Nuclear quantum effects in water

Joseph A. Morrone, Roberto Car

Research output: Contribution to journalArticlepeer-review

305 Scopus citations

Abstract

A path-integral Car-Parrinello molecular dynamics simulation of liquid water and ice is performed. It is found that the inclusion of nuclear quantum effects systematically improves the agreement of first-principles simulations of liquid water with experiment. In addition, the proton momentum distribution is computed utilizing a recently developed open path-integral molecular dynamics methodology. It is shown that these results are in good agreement with experimental data.

Original languageEnglish (US)
Article number017801
JournalPhysical review letters
Volume101
Issue number1
DOIs
StatePublished - Jul 1 2008

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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