Fig. 3: Comparison of phase diagrams.
From: Quantum-mechanical exploration of the phase diagram of water
Phase diagrams a from experiment64, 65 and b–d from simulation. The phase diagram in b corresponds to the classical system described by the MLP, while c, d are at the indicated DFT levels and also account for NQE corrections. Dashed lines in c correspond to an alternative calculation where the chemical potential of ice III was decreased and that of ice I was increased by the typical error in chemical potential calculations (Fig. 2d), as discussed in the text. The hatched area corresponds to the region of stability of ice III in this alternative calculation.
