Accurate and concise atomic CI via generalization of analytic Laguerre type orbitals and examples of ab-initio error estimation for excited states

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dc.creatorXiong, Z.
dc.creatorBacalis, N. C.
dc.date2003-01-24
dc.date.accessioned2026-07-07T05:48:42Z
dc.date.available2026-07-07T05:48:42Z
dc.descriptionWe propose simple analytic, non-orthogonal but selectively orthogonalizable, generalized Laguerre type atomic orbitals, providing clear physical interpretation and near equivalent accuracy with numerical multi-configuration self-consistent field, to atomic configuration interaction calculations. By analyzing the general Eckart theorem we use their simple interpretation, via a thorough investigation in orbital space, to estimate, for the first time (the exact value being, or considered, unknown), an ab-initio energy uncertainty, i.e. proximity to the exact energy, for several excited atomic states known to have the danger to suffer from variational collapse.
dc.description9 pages, 1 figure
dc.identifierhttps://arxiv.org/abs/physics/0301062
dc.identifierhttp://arxiv.org/abs/physics/0301062
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/85125
dc.subjectAtomic Physics
dc.subjectComputational Physics
dc.titleAccurate and concise atomic CI via generalization of analytic Laguerre type orbitals and examples of ab-initio error estimation for excited states
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