Predicting the hydrogen bond ordered structures of ice Ih, II, III, VI and ice VII: DFT methods with localized based set AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2010.04.004

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We analyzed the transferability of the density functional methods in “predicting” the proton ordered structures of ice Ih, II, III, VI and ice VII and found that the subtle energetic associated with proton ordering only depends on the electrostatic components of the total energy. Four commonly used exchange–correlation functionals (BLYP, PBE, PW91 and RPBE) were tested and all of them yielded consistent results, provided sufficiently high order multipolar expansion (up to hexadecapole) of the electron density is included. The proton ordered structures of the above-mentioned phases predicted by first principle methods agree well with the experimental findings.