Nuclear quantum effects in water

Details Nuclear quantum effects in water Nuclear quantum effects in water

2008-03-25

arxiv.org/abs/0803.3635v1

Physics

Condensed Matter

Soft Condensed Matter

4 pages

Scientific paper

10.1103/PhysRevLett.101.017801

In this work, a path integral Car-Parrinello molecular dynamics simulation of liquid water 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 neutron Compton scattering data for liquid water and ice.

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