Asymptotics-based CI models for atoms: properties, exact solution of a minimal model for Li to Ne, and application to atomic spectra

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dc.creatorFriesecke, Gero
dc.creatorGoddard, Benjamin D.
dc.date2009-05-08
dc.date.accessioned2026-07-07T13:13:03Z
dc.date.available2026-07-07T13:13:03Z
dc.descriptionConfiguration-Interaction (CI) models are approximations to the electronic Schrödinger equation which are widely used for numerical electronic structure calculations in quantum chemistry. Based on our recent closed-form asymptotic results for the full atomic Schrödinger equation in the limit of fixed electron number and large nuclear charge, we introduce a class of CI models for atoms which reproduce, at fixed finite model dimension, the correct Schrödinger eigenvalues and eigenstates in this limit. We solve exactly the ensuing minimal model for the second period atoms, Li to Ne. The energy levels and eigenstates are in remarkably good agreement with experimental data (comparable to that of much larger scale numerical simulations in the literature), and facilitate a mathematical understanding of various spectral, chemical and physical properties of small atoms.
dc.description26 pages, 3 figures, submitted to SIAM Multiscale Model. Sim
dc.identifierhttps://arxiv.org/abs/0905.1236
dc.identifierhttp://arxiv.org/abs/0905.1236
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/229764
dc.subjectMathematical Physics
dc.subjectAnalysis of PDEs
dc.subject81-xx, 81V45, 81Q05
dc.titleAsymptotics-based CI models for atoms: properties, exact solution of a minimal model for Li to Ne, and application to atomic spectra
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