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29144459388
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note
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Implementations of the LSDA+U method are now available in general-purpose codes, such as the WIEN2k package, which we use in the present work (Ref. [25]).
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19
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K.-W. Lee , J. Kuneš, W. E. Pickett, cond-mat/0403018
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22
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29144502774
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note
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z term in the electron-photon interaction, A being the vector potential. Standard quantum-mechanical manipulations show that the relevant response function is precisely that defined by Eq(4), obeying Eq (5).
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23
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29144506478
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note
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This non-trivial conclusion is behind the physical outlook we adopt, when we graft the TDDFT method into a response calculation relying on the use of the ground state provided by the LDA+U method, which is not quite a Kohn-Sham method.
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27
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42749103092
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0003417617
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Karlheinz Schwarz, Techn. Universität Wien Austria 3-9501031-1-2
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P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, and J. Luitz WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties 2001 Karlheinz Schwarz, Techn. Universität Wien Austria 3-9501031-1-2
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Blaha, P.1
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31
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29144507582
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Note
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s is typically 76 (counting the semicore states), which corresponds to keeping empty bands up to 70 eV above the gap; with this cut-off, our spectra are well converged for all energies relevant in this paper.
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32
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37
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29144463968
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note
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s contains separate contributions from minority (χ s min ) and majority (χ s maj ) spin states. The demonstration that Eq. (5) holds in RPA, with χ s = χ s min + χ s maj is elementary.
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40
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29144525746
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note
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-1; several tests indicate that the optical spectrum is converged sufficiently well.
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