Fast calculation of the electrostatic potential in ionic crystals by direct summation method
Year: 2008
Type: article
Abstract: An efficient real space method is derived for the evaluation of the Madelung's potential of ionic crystals. The proposed method is an extension of Evjen's method. It takes advantage of a general analysis of the potential convergence in real space. Indeed, we show that the series convergence is exponential as a function of the number of canceled multipolar moments in the unit cell. The method proposed in this work reaches such an exponential convergence rate. Its efficiency is comparable to Ewald's method. However, unlike the latter, it uses only simple algebraic functions.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.2931458
Authors: Alain Gellé, Marie-Bernadette Lepetit
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2108891718