Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Quantifying Confidence in Density Functional Theory Predicted Magnetic
  Ground States   The success of descriptor-based material design relies on eliminating bad
candidates and keeping good candidates for further investigation. While DFT has
been widely successfully for the former, often times good candidates are lost
due to the uncertainty associated with the DFT-predicted material properties.
Uncertainty associated with DFT predictions has gained prominence and has led
to the development of exchange correlation functionals that have built-in error
estimation capability. In this work, we demonstrate the use of built-in error
estimation capabilities within the BEEF-vdW exchange correlation functional for
quantifying the uncertainty associated with the magnetic ground state of
solids. We demonstrate this approach by calculating the uncertainty estimate
for the energy difference between the different magnetic states of solids and
compare them against a range of GGA exchange correlation functionals as is done
in many first principles calculations of materials. We show that this estimate
reasonably bounds the range of values obtained with the different GGA
functionals. The estimate is determined as a post-processing step and thus
provides a computationally robust and systematic approach to estimating
uncertainty associated with predictions of magnetic ground states. We define a
confidence value (c-value) that incorporates all calculated magnetic states in
order to quantify the concurrence of the prediction at the GGA level and argue
that predictions of magnetic ground states from GGA level DFT is incomplete
without an accompanying c-value. We demonstrate the utility of this method
using a case study of Li and Na-ion cathode materials and the c-value metric
correctly identifies that GGA level DFT will have low predictability for
NaFePO$_4$F.

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The categories of this paper are: q-bio
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The categories of this paper are: q-fin
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The categories of this paper are: q-alg
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The categories of this paper are: nlin
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The categories of this paper are: mtrl-th
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The categories of this paper are: hep-ex
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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: adap-org
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The categories of this paper are: patt-sol
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The categories of this paper are: math-ph
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The categories of this paper are: nucl-ex
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The categories of this paper are: supr-con
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The categories of this paper are: solv-int
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The categories of this paper are: acc-phys
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The categories of this paper are: alg-geom