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

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dc.creatorKholopov, Eugene V.
dc.date2008-10-24
dc.date.accessioned2026-07-07T10:13:13Z
dc.date.available2026-07-07T10:13:13Z
dc.descriptionWithin 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.
dc.description18 pages, 7 tables, iopart
dc.identifierhttps://arxiv.org/abs/0810.4391
dc.identifierhttp://arxiv.org/abs/0810.4391
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/172450
dc.subjectStatistical Mechanics
dc.subjectMaterials Science
dc.subjectMathematical Physics
dc.titleConvergence peculiarities of lattice summation upon multiple charge spreading generalizing the Bertaut approach
dc.typetext

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