Nuclear Quantum Effects in Water

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.

Locations

• Physical Review Letters - View
• arXiv (Cornell University) - View - PDF
• PubMed - View
• DataCite API - View