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Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory pp 81–96Cite as

Conduction States: Methods and Applications

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Abstract

As discussed in Sect. 3.4.5, the unoccupied Kohn-Sham states tend not to be well represented within the basis of NGWFs which are optimized during a ground state calculation.

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Authors and Affiliations

  1. Laboratoire de simulation atomistique, UMR-E CEA / UJF-Grenoble 1, Rue des Martyrs 17, 38054, Grenoble, France

    Laura Ratcliff

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  1. Laura Ratcliff
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Correspondence to Laura Ratcliff .

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Ratcliff, L. (2013). Conduction States: Methods and Applications. In: Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory. Springer Theses. Springer, Heidelberg. https://doi.org/10.1007/978-3-319-00339-9_6

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