Fast calculation of the electrostatic potential in ionic crystals by direct summation method

Alain Gellé (1) , Marie-Bernadette Lepetit (1)

1 CRISMAT - Laboratoire de cristallographie et sciences des matériaux

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 the Evjen's method. It takes advantage of a general analysis for the potential convergence in real space. Indeed, we show that the series convergence is exponential as a function of the number of annulled multipolar momenta in the unit cell. The method proposed in this work reaches such an exponential convergence rate. Its efficiency is comparable to the Ewald's method, however unlike the latter, it uses only simple algebraic functions.

Domaines: Electrons fortement corrélés [cond-mat.str-el]

Alain Gellé, Marie-Bernadette Lepetit. Fast calculation of the electrostatic potential in ionic crystals by direct summation method. Journal of Chemical Physics, 2008, 128, pp.244716. ⟨10.1063/1.2931458⟩. ⟨hal-00188762v2⟩