Convergence peculiarities of lattice summation upon multiple charge spreading generalizing the Bertaut approach

Details Convergence peculiarities of lattice summation upon multiple charge spreading generalizing the Bertaut approach Convergence peculiarities of lattice summation upon multiple charge spreading generalizing the Bertaut approach

2008-10-24

arxiv.org/abs/0810.4391v1

Physics

Condensed Matter

Statistical Mechanics

18 pages, 7 tables, iopart

Scientific paper

Within investigating the multiple charge spreading generalizing the Bertaut approach, a set of confined spreading functions with a polynomial behaviour, but defined so as to enhance the rate of convergence of Coulomb series even upon a single spreading, is proposed. It is shown that multiple spreading is ultimately effective especially in the case when the spreading functions of neighbouring point charges overlap. In the cases of a simple exponential and a Gaussian spreading functions the effect of multiplicity of spreading on the rate of convergence is discussed along with an additional optimization of the spreading parameter in dependence on the cut-off parameters of lattice summation. All the effects are demonstrated on a simple model NaCl structure.

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