Nuclear
Quantum Effects in Water: A Multiscale Study
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Abstract
We outline a method to investigate
the role of nuclear quantum
effects in liquid water making use of a force field derived from ab
initio simulations. Starting from a first-principles molecular dynamics
simulation, we obtain an effective force field for bulk liquid water
using the force-matching technique. After validating that our effective
model reproduces the key structural and dynamic properties of the
reference system, we use it to perform path integral simulations to
investigate the role played by nuclear quantum effects on bulk water,
probing radial distribution functions, vibrational spectra, and hydrogen
bond fluctuations. Our approach offers a practical route to derive
ab initio quality molecular models to study quantum effects at a low
computational cost