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On the phase diagram of water with density functional theory potentials: The melting temperature of ice with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals
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The melting temperature of ice was determined from constant enthalpy and pressure Born–Oppenheimer molecular dynamics simulations to be for the Perdew–Burke–Ernzerhof and for the Becke–Lee–Yang–Parr density functionals using a coexisting ice-liquid phase at constant pressures of and 10 000 bar and a density , respectively. This suggests that ambient condition simulations at will rather describe a supercooled state that is overstructured when compared to liquid water.
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