Extension of LCAO to excited states: non interacting response and molecular spectra

Abstract : We present the algorithm for a fast calculation of the Kohn-Sham response function in a localized basis set. Examples of spectra are given and parallelization approach is outlined.
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https://hal.inria.fr/inria-00437608
Contributor : Petr Koval <>
Submitted on : Tuesday, December 1, 2009 - 9:19:40 AM
Last modification on : Monday, January 22, 2018 - 11:02:02 AM

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Petr Koval, Olivier Coulaud, Dietrich Foerster. Extension of LCAO to excited states: non interacting response and molecular spectra. ETSF 2009: Ab-initio tools for the characterization of nanostructures, Sep 2009, Evora, Portugal. pp.20. ⟨inria-00437608⟩

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