Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Fragment-based Treatment of Delocalization and Static Correlation Errors
  in Density-Functional Theory   One of the most important open challenges in modern Kohn-Sham (KS)
density-functional theory (DFT) is the correct treatment of fractional electron
charges and spins. Approximate exchange-correlation (XC) functionals struggle
to do this in a systematic way, leading to pervasive delocalization and static
correlation errors. We demonstrate how these errors, which plague
density-functional calculations of bond-stretching processes, can be avoided by
employing the alternative framework of partition density-functional theory
(PDFT), even with simple local and semi-local functionals for the fragments.
Our method is illustrated with explicit calculations on the two paradigm
systems exhibiting delocalization and static-correlation, stretched H$_2^+$ and
H$_2$. We find in both cases our scheme leads to dissociation-energy errors of
less than 3%. The effective KS potential corresponding to our self-consistent
solutions display key features around the bond midpoint; these are known to be
present in the exact KS potential, but are absent from most approximate KS
potentials and are essential for the correct description of electron dynamics.

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The categories of this paper are: cmp-lg
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The categories of this paper are: cs
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The categories of this paper are: adap-org
5
The categories of this paper are: gr-qc
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The categories of this paper are: ao-sci
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The categories of this paper are: q-alg
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The categories of this paper are: astro-ph
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The categories of this paper are: nucl-th
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The categories of this paper are: comp-gas
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The categories of this paper are: chem-ph
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The categories of this paper are: nlin
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The categories of this paper are: hep-lat
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The categories of this paper are: q-fin
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The categories of this paper are: hep-th
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The categories of this paper are: atom-ph
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The categories of this paper are: funct-an