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      Physical meaning of the Ewald sum method

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          Abstract

          The electrostatic potential and energy of point charges in a real crystal, in the presence of thermal vibrations, is obtained as a special case of the Fourier method. Incorporating the role of thermal vibrations in electrostatic energy calculations leads to the physical meaning of the Ewald sum method. The Ewald summation method determines the electrostatic potential and energy of point charges in a crystal at a temperature that is obtained from the width of the Gaussian and not at 0 K. For values of the width of the Gaussian commonly recommended for computational convenience temperatures exceed 10000 K.

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          L'energie electrostatique de reseaux lacunaires Application a la pyrrhotine Fe7S8

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            Author and article information

            Journal
            07 April 2011
            Article
            10.1080/09500839.2011.622725
            1104.1258
            afad0e59-6a43-4486-ab93-9cdfc907537e

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

            History
            Custom metadata
            Philosophical Magazine Letters, vol.92 (2012) 29-37
            18 pages submitted for publication
            cond-mat.mtrl-sci

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