Multiple charge spreading as a generalization of the Bertaut approach to lattice summation of Coulomb series in crystals

Simple item page
dc.creatorKholopov, Eugene V
dc.date2008-10-21
dc.date.accessioned2026-07-07T10:13:12Z
dc.date.available2026-07-07T10:13:12Z
dc.descriptionThe Bertaut approach associated with charge spreading so as to enhance the rate of convergence of Coulomb series in crystals is extended to the case of an arbitrary multiple spreading with a given initial spreading function. It is shown that the effect of spreading may in general be treated as a uniform transformation of space, providing that zero mean potential as a universal spatial property is sustained. As a result, electrostatic potentials driven by different orders of multiple spreading can be obtained from the same energy functional in a consistent manner. It is found that the effect of multiple spreading gives rise to more advanced forms described, for example, by simple exponential decrease, but the functional description based on a Gaussian spreading turns out to be invariant. In addition, the effects of a multiple charge spreading based on simple exponential and Gaussian spreading functions are compared as typical of molecular calculations.
dc.description19 pages, 2 figures, iopart
dc.identifierhttps://arxiv.org/abs/0810.3784
dc.identifierhttp://arxiv.org/abs/0810.3784
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/172448
dc.subjectMaterials Science
dc.subjectMathematical Physics
dc.titleMultiple charge spreading as a generalization of the Bertaut approach to lattice summation of Coulomb series in crystals
dc.typetext

Files

Collections

arXiv