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      Dielectric properties of condensed systems composed of fragments

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          Abstract

          The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and liquids, which accounts for multipolar interactions at all orders, and is applicable to any semiconductor or insulator. The method only requires the evaluation of induced fields in the condensed phase, with no need of multiple calculations for each constituent. As an example, we present results for the molecular polarizabilities of water in a wide pressure and temperature range. We found that at ambient conditions, the dipole-induced-dipole approximation is sufficiently accurate and the Clausius-Mossotti relation may be used, e.g. to obtain molecular polarizabilities from experimental refractive indexes. However with increasing pressure this approximation becomes unreliable and in the case of ice X the Clausius-Mossotti relation is not valid.

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          Author and article information

          Journal
          17 July 2018
          Article
          1807.06326
          cae40913-49ee-44b7-aa50-a5963a881827

          http://arxiv.org/licenses/nonexclusive-distrib/1.0/

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          Custom metadata
          16 pages, 4 figures, 1 table
          physics.chem-ph cond-mat.mtrl-sci

          Condensed matter,Physical chemistry
          Condensed matter, Physical chemistry

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