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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
20.M. J. McGrath, J. I. Siepmann, I. F. W. Kuo, C. J. Mundy, J. VandeVondele, J. Hutter, F. Mohamed, and M. Krack, J. Phys. Chem. A 110, 640 (2006).
32.U. Landman, W. D. Luedtke, R. N. Barnett, C. L. Cleveland, M. W. Ribarsky, E. Arnold, S. Ramesh, H. Baumgart, A. Martinez, and B. Khan, Phys. Rev. Lett. 56, 155 (1986).
38.D. Frenkel and B. Smit, Understanding Molecular Simulation From Algorithms to Applications (Academic, San Diego, 2001).
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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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