Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Ab initio simulations of hydrogen-bonded ferroelectrics: collective
  tunneling and the origin of geometrical isotope effects   Ab initio simulations that account for nuclear quantum effects have been used
to examine the order-disorder transition in squaric acid, a prototypical
H-bonded antiferroelectric crystal. Our simulations reproduce the >100 K
difference in transition temperature observed upon deuteration as well as the
strong geometrical isotope effect observed on intermolecular separations within
the crystal. We find that collective transfer of protons along the H-bonding
chains - facilitated by quantum mechanical tunneling - is critical to the
order-disorder transition and the geometrical isotope effect. This sheds light
on the origin of isotope effects and the importance of tunneling in squaric
acid which likely extends to other H-bonded ferroelectrics.

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The categories of this paper are: mtrl-th
1
The categories of this paper are: cs
25
The categories of this paper are: patt-sol
31
The categories of this paper are: ao-sci
26
The categories of this paper are: bayes-an
10
The categories of this paper are: q-bio
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The categories of this paper are: plasm-ph
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The categories of this paper are: math-ph
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The categories of this paper are: funct-an
13
The categories of this paper are: quant-ph
3
The categories of this paper are: physics
18
The categories of this paper are: econ
8
The categories of this paper are: hep-ex
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The categories of this paper are: eess
23
The categories of this paper are: solv-int
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The categories of this paper are: adap-org