Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: A natural orbital functional for the many-electron problem   The exchange-correlation energy in Kohn-Sham density functional theory is
expressed as a functional of the electronic density and the Kohn-Sham orbitals.
An alternative to Kohn-Sham theory is to express the energy as a functional of
the reduced first-order density matrix or equivalently the natural orbitals. In
the former approach the unknown part of the functional contains both a kinetic
and a potential contribution whereas in the latter approach it contains only a
potential energy and consequently has simpler scaling properties. We present an
approximate, simple and parameter-free functional of the natural orbitals,
based solely on scaling arguments and the near satisfaction of a sum rule. Our
tests on atoms show that it yields on average more accurate energies and charge
densities than the Hartree Fock method, the local density approximation and the
generalized gradient approximations.

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The categories of this paper are: funct-an
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The categories of this paper are: chem-ph
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The categories of this paper are: mtrl-th
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The categories of this paper are: q-alg
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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: math-ph
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The categories of this paper are: atom-ph
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The categories of this paper are: nucl-ex
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The categories of this paper are: stat
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The categories of this paper are: econ
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The categories of this paper are: alg-geom
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The categories of this paper are: nlin
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The categories of this paper are: acc-phys
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The categories of this paper are: comp-gas
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The categories of this paper are: cmp-lg