Nuclear quantum effects in water.
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.
Morrone
Joseph A
JA
Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
Car
Roberto
R