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

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

2008-04-17

arxiv.org/abs/0804.2747v1

J. Chem. Phys. 128 (2008) 244716

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

10.1063/1.2931458

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.

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