Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Band convergence and linearization error correction of all-electron GW
  calculations: The extreme case of zinc oxide   Recently, Shih et al. [Phys. Rev. Lett. 105, 146401 (2010)] published a
theoretical band gap for wurtzite ZnO, calculated with the non-selfconsistent
GW approximation, that agreed surprisingly well with experiment while deviating
strongly from previous studies. They showed that a very large number of empty
bands is necessary to converge the gap. We reexamine the GW calculation with
the full-potential linearized augmented-plane-wave method and find that even
with 3000 bands the band gap is not completely converged. A hyperbolical fit is
used to extrapolate to infinite bands. Furthermore, we eliminate the
linearization error for high-lying states with local orbitals. In fact, our
calculated band gap is considerably larger than in previous studies, but
somewhat smaller than that of Shih et al..

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The categories of this paper are: solv-int
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The categories of this paper are: comp-gas
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The categories of this paper are: q-bio
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The categories of this paper are: hep-ph
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The categories of this paper are: supr-con
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The categories of this paper are: q-fin
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The categories of this paper are: math-ph
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The categories of this paper are: q-alg
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The categories of this paper are: hep-lat
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The categories of this paper are: quant-ph
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The categories of this paper are: hep-ex
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The categories of this paper are: atom-ph
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The categories of this paper are: ao-sci
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The categories of this paper are: stat
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The categories of this paper are: econ
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The categories of this paper are: chao-dyn