--- res: bibo_abstract: - 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 phase diagram is in qualitative agreement with experiment, particularly at pressures ≲ 8000 bar, and the discrepancy in chemical potential is comparable with the subtle uncertainties introduced by proton disorder and the spread between the three hybrid functionals. None of the hypothetical ice phases considered is thermodynamically stable in our calculations, suggesting the completeness of the experimental water phase diagram in the region considered. Our work demonstrates the feasibility of predicting the phase diagram of a polymorphic system from first principles and provides a thermodynamic way of testing the limits of quantum-mechanical calculations.@eng bibo_authorlist: - foaf_Person: foaf_givenName: Aleks foaf_name: Reinhardt, Aleks foaf_surname: Reinhardt - foaf_Person: foaf_givenName: Bingqing foaf_name: Cheng, Bingqing foaf_surname: Cheng foaf_workInfoHomepage: http://www.librecat.org/personId=cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9 orcid: 0000-0002-3584-9632 bibo_doi: 10.1038/s41467-020-20821-w bibo_issue: '1' bibo_volume: 12 dct_date: 2021^xs_gYear dct_isPartOf: - http://id.crossref.org/issn/2041-1723 dct_language: eng dct_publisher: Springer Nature@ dct_title: Quantum-mechanical exploration of the phase diagram of water@ fabio_hasPubmedId: '33500405' ...