Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: PyCDT: A Python toolkit for modeling point defects in semiconductors and
  insulators   Point defects have a strong impact on the performance of semiconductor and
insulator materials used in technological applications, spanning
microelectronics to energy conversion and storage. The nature of the dominant
defect types, how they vary with processing conditions, and their impact on
materials properties are central aspects that determine the performance of a
material in a certain application. This information is, however, difficult to
access directly from experimental measurements. Consequently, computational
methods, based on electronic density functional theory (DFT), have found
widespread use in the calculation of point-defect properties. Here we have
developed the Python Charged Defect Toolkit (PyCDT) to expedite the setup and
post-processing of defect calculations with widely used DFT software. PyCDT has
a user-friendly command-line interface and provides a direct interface with the
Materials Project database. This allows for setting up many charged defect
calculations for any material of interest, as well as post-processing and
applying state-of-the-art electrostatic correction terms. Our paper serves as a
documentation for PyCDT, and demonstrates its use in an application to the
well-studied GaAs compound semiconductor. We anticipate that the PyCDT code
will be useful as a framework for undertaking readily reproducible calculations
of charged point-defect properties, and that it will provide a foundation for
automated, high-throughput calculations.

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The categories of this paper are: cmp-lg
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The categories of this paper are: funct-an
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The categories of this paper are: ao-sci
8
The categories of this paper are: hep-ex
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The categories of this paper are: astro-ph
13
The categories of this paper are: quant-ph
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The categories of this paper are: supr-con
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The categories of this paper are: stat
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The categories of this paper are: econ
9
The categories of this paper are: nlin
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The categories of this paper are: bayes-an
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The categories of this paper are: solv-int
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The categories of this paper are: dg-ga
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The categories of this paper are: alg-geom
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The categories of this paper are: acc-phys
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The categories of this paper are: q-fin