Dipolar correlations and the dielectric permittivity of water

Manu Sharma, Raffaele Resta, Roberto Car

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109 Scopus citations

Abstract

The static dielectric properties of liquid and solid water are investigated within linear response theory in the context of ab initio molecular dynamics. Using maximally localized Wannier functions to treat the macroscopic polarization we formulate a first-principles, parameter-free, generalization of Kirkwood's phenomenological theory. Our calculated static permittivity is in good agreement with experiment. Two effects of the hydrogen bonds, i.e., a significant increase of the average local moment and a local alignment of the molecular dipoles, contribute in almost equal measure to the unusually large dielectric constant of water.

Original languageEnglish (US)
Article number247401
JournalPhysical review letters
Volume98
Issue number24
DOIs
StatePublished - Jun 13 2007

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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