Communication: The effect of dispersion corrections on the melting temperature of liquid water

The melting temperature (T-m) of liquid water with the Becke-Lee-Yang-Parr (BLYP) density functional including dispersion corrections (BLYP-D) and the Thole-type, version 3 (TTM3-F) ab-initio based flexible, polarizable classical potential is reported via constant pressure and constant enthalpy (NPH) molecular dynamics simulations of an ice I-h-liquid coexisting system. Dispersion corrections to BLYP lower T-m to about 360 K, a large improvement over the value of T-m > 400 K previously obtained with the original BLYP functional under the same simulation conditions. For TTM3-F, T-m = 248 K from classical molecular dynamics simulations. (C) 2011 American Institute of Physics. [doi:10.1063/1.3573375]