Authors
Joseph A Morrone, Roberto Car
Publication date
2008/7/4
Journal
Physical review letters
Volume
101
Issue
1
Pages
017801
Publisher
American Physical Society
Description
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.
Total citations
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Scholar articles
JA Morrone, R Car - Physical review letters, 2008