Many-body interactions in water are known to be important
but difficult
to treat in atomistic models and often are included only as a correction.
Polarizable models treat them explicitly, with long-range many-body
potentials, within their classical approximation. However, their calculation
is computationally expensive. Here, we evaluate how relevant the contributions
to the many-body interaction associated with different coordination
shells are. We calculate the global energy minimum, and the corresponding
configuration, for nanoclusters of up to 20 water molecules. We find
that including the first coordination shell, i.e., the five-body term
of the central molecule, is enough to approximate within 5% the global
energy minimum and its structure. We show that this result is valid
for three different polarizable models, the Dang–Chang, the
MB-pol, and the Kozack–Jordan potentials. This result suggests
a strategy to develop many-body potentials for water that are reliable
and, at the same time, computationally efficient.
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Abella, David; Franzese, Giancarlo; Hernández-Rojas, Javier (2023). Many-Body Contributions
in Water Nanoclusters. ACS Publications. Collection. https://doi.org/10.1021/acsnano.2c06077