Quantum-mechanical exploration of the phase diagram of water

  title={Quantum-mechanical exploration of the phase diagram of water},
  author={Aleks Reinhardt and Bingqing Cheng},
  journal={Nature Communications},
The set of known stable phases of water may not be complete, and some of the phase boundaries between them are fuzzy. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the phase diagram at three hybrid density-functional-theory levels of approximation, accounting for thermal and nuclear fluctuations as well as proton disorder. Such calculations are only made tractable because we combine machine-learning methods and advanced free-energy techniques. The computed… Expand

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