Abstract
The specific features of using the method of transient-region for calculating local electric fields and the corresponding potentials are considered on examples of the calculations for NaF, CsCl, and LiNbO3 crystals. It is shown that for crystals with a primitive cubic lattice, this method can provide any given accuracy of the calculated Madelung constant; for displacive-type ferroelectrics (LiNbO3), the method allows the calculation of the local electric field with a very high accuracy. It is emphasized that for each specific object, one has to carefully select the parameters of the convergence function.
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