Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Limitations of the DFT-1/2 method for covalent semiconductors and
  transition-metal oxides   The DFT-1/2 method in density functional theory [L. G. Ferreira et al., Phys.
Rev. B 78, 125116 (2008)] aims to provide accurate band gaps at the
computational cost of semilocal calculations. The method has shown promise in a
large number of cases, however some of its limitations or ambiguities on how to
apply it to covalent semiconductors have been pointed out recently [K.-H. Xue
et al., Comput. Mater. Science 153, 493 (2018)]. In this work, we investigate
in detail some of the problems of the DFT-1/2 method with a focus on two
classes of materials: covalently bonded semiconductors and transition-metal
oxides. We argue for caution in the application of DFT-1/2 to these materials,
and the condition to get an improved band gap is a spatial separation of the
orbitals at the valence band maximum and conduction band minimum.

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The categories of this paper are: comp-gas
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The categories of this paper are: solv-int
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The categories of this paper are: supr-con
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The categories of this paper are: physics
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The categories of this paper are: eess
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The categories of this paper are: chao-dyn
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The categories of this paper are: quant-ph
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The categories of this paper are: acc-phys
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The categories of this paper are: mtrl-th
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The categories of this paper are: funct-an
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The categories of this paper are: plasm-ph
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The categories of this paper are: math-ph
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The categories of this paper are: gr-qc
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The categories of this paper are: astro-ph
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The categories of this paper are: nucl-ex
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The categories of this paper are: stat