Reciprocity Theorems for Ab Initio Force Calculations

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dc.creatorWei, C.
dc.creatorLewis, Steven P.
dc.creatorMele, E. J.
dc.creatorRappe, Andrew M.
dc.date1996-08-22
dc.date.accessioned2026-07-07T09:15:54Z
dc.date.available2026-07-07T09:15:54Z
dc.descriptionWe present a method for calculating ab initio interatomic forces which scales quadratically with the size of the system and provides a physically transparent representation of the force in terms of the spatial variation of the electronic charge density. The method is based on a reciprocity theorem for evaluating an effective potential acting on a charged ion in the core of each atom. We illustrate the method with calculations for diatomic molecules.
dc.descriptionLaTeX, 4 pages, 4 figures
dc.identifierhttps://arxiv.org/abs/mtrl-th/9608005
dc.identifierhttp://arxiv.org/abs/mtrl-th/9608005
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/153178
dc.subjectMaterials Science
dc.titleReciprocity Theorems for Ab Initio Force Calculations
dc.typetext

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