Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Quantum Monte Carlo, Density Functional Theory, and Pair Potential
  Studies of Solid Neon   We report quantum Monte Carlo (QMC), plane-wave density-functional theory
(DFT), and interatomic pair-potential calculations of the zero-temperature
equation of state (EOS) of solid neon. We find that the DFT EOS depends
strongly on the choice of exchange-correlation functional, whereas the QMC EOS
is extremely close to both the experimental EOS and the EOS obtained using the
best semiempirical pair potential in the literature. This suggests that QMC is
able to give an accurate treatment of van der Waals forces in real materials,
unlike DFT. We calculate the QMC EOS up to very high densities, beyond the
range of values for which experimental data are currently available. At high
densities the QMC EOS is more accurate than the pair-potential EOS. We generate
a different pair potential for neon by a direct evaluation of the QMC energy as
a function of the separation of an isolated pair of neon atoms. The resulting
pair potential reproduces the EOS more accurately than the equivalent potential
generated using the coupled-cluster CCSD(T) method.

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The categories of this paper are: acc-phys
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The categories of this paper are: alg-geom
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The categories of this paper are: bayes-an
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The categories of this paper are: dg-ga
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The categories of this paper are: cmp-lg
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The categories of this paper are: chem-ph
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The categories of this paper are: math-ph
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The categories of this paper are: quant-ph
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The categories of this paper are: adap-org
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The categories of this paper are: atom-ph
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The categories of this paper are: nlin
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The categories of this paper are: stat
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The categories of this paper are: chao-dyn
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The categories of this paper are: q-bio
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The categories of this paper are: solv-int
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The categories of this paper are: mtrl-th