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Documents Associated With Scientific Events Year : 2009

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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Dates and versions

inria-00437608 , version 1 (01-12-2009)

Identifiers

  • HAL Id : inria-00437608 , version 1

Cite

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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