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Phys Rev Lett. 2008 Jul 4;101(1):017801. Epub 2008 Jul 1.

Nuclear quantum effects in water.

Author information

1
Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.

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.

PMID:
18764152
DOI:
10.1103/PhysRevLett.101.017801
[Indexed for MEDLINE]

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