Electrostatic Energy Calculations for Molecular Dynamics

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dc.creatorLove, Michael J.
dc.creatorJansen, Henri J. F.
dc.date1995-03-29
dc.date.accessioned2026-07-07T09:15:51Z
dc.date.available2026-07-07T09:15:51Z
dc.descriptionThe evaluation of Coulomb forces is a difficult task. The summations that are involved converge only conditionally and care has to be taken in selecting the appropriate procedure to define the limits. The Ewald method is a standard method for obtaining Coulomb forces, but this method is rather slow, since it depends on the square of the number of atoms in a unit cell. In this paper we have adapted the plane-wise summation method for the evaluation of Coulomb forces. The use of this method allows for larger computational cells in molecular dynamics calculations.
dc.description22 pages, Latex
dc.identifierhttps://arxiv.org/abs/mtrl-th/9503009
dc.identifierhttp://arxiv.org/abs/mtrl-th/9503009
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/153158
dc.subjectMaterials Science
dc.titleElectrostatic Energy Calculations for Molecular Dynamics
dc.typetext

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