TY - JOUR
T1 - Dipolar correlations and the dielectric permittivity of water
AU - Sharma, Manu
AU - Resta, Raffaele
AU - Car, Roberto
PY - 2007/6/13
Y1 - 2007/6/13
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevLett.98.247401
DO - 10.1103/PhysRevLett.98.247401
M3 - Article
C2 - 17677991
AN - SCOPUS:34547268706
SN - 0031-9007
VL - 98
JO - Physical review letters
JF - Physical review letters
IS - 24
M1 - 247401
ER -