On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals

The melting temperature (T-m) of ice I-h was determined from constant enthalpy and pressure (NPH) Born-Oppenheimer molecular dynamics simulations to be 417 +/- 3 K for the Perdew-Burke-Ernzerhof and 411 +/- 4 K for the Becke-Lee-Yang-Parr density functionals using a coexisting ice (I-h)-liquid phase at constant pressures of P=2500 and 10 000 bar and a density rho=1 g/cm(3), respectively. This suggests that ambient condition simulations at rho=1 g/cm(3) will rather describe a supercooled state that is overstructured when compared to liquid water. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3153871]