Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Data-driven Approach to Parameterize SCAN+U for an Accurate Description
  of 3d Transition Metal Oxide Thermochemistry   Semi-local DFT methods exhibit significant errors for the phase diagrams of
transition-metal oxides that are caused by an incorrect description of
molecular oxygen and the large self-interaction error in materials with
strongly localized electronic orbitals. Empirical and semiempirical corrections
based on the DFT+U method can reduce these errors, but the parameterization and
validation of the correction terms remains an on-going challenge. We develop a
systematic methodology to determine the parameters and to statistically assess
the results by considering thermochemical data across a set of transition metal
compounds. We consider three interconnected levels of correction terms: (1) a
constant oxygen binding correction, (2) Hubbard-U correction, and (3) DFT/DFT+U
compatibility correction. The parameterization is expressed as a unified
optimization problem. We demonstrate this approach for 3d transition metal
oxides, considering a target set of binary and ternary oxides. With a total of
37 measured formation enthalpies taken from the literature, the dataset is
augmented by the reaction energies of 1,710 unique reactions that were derived
from the formation energies by systematic enumeration. To ensure a balanced
dataset across the available data, the reactions were grouped by their
similarity using clustering and suitably weighted. The parameterization is
validated using leave-one-out cross-validation (CV), a standard technique for
the validation of statistical models. We apply the methodology to the SCAN
density functional. Based on the CV score, the error of binary (ternary) oxide
formation energies is reduced by 40% (75%) to 0.10 (0.03) eV/atom. The method
and tools demonstrated here can be applied to other classes of materials or to
parameterize the corrections to optimize DFT+U performance for other target
physical properties.

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The categories of this paper are: cmp-lg
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The categories of this paper are: hep-ph
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The categories of this paper are: funct-an
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The categories of this paper are: quant-ph
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The categories of this paper are: comp-gas
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The categories of this paper are: math-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: eess
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The categories of this paper are: nucl-ex
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The categories of this paper are: q-fin
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The categories of this paper are: math
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The categories of this paper are: supr-con
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The categories of this paper are: plasm-ph
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The categories of this paper are: econ
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The categories of this paper are: mtrl-th