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

Authors
Journal
Computational Materials Science
0927-0256
Publisher
Elsevier
Publication Date
Volume
49
Issue
4
Identifiers
DOI: 10.1016/j.commatsci.2010.04.004
Keywords
  • Proton Ordered Structures
  • Phases Of Ice
  • Density Functional Methods

Abstract

Abstract 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.

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