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Updated: Feb 10, 2026

The Preparation of Electrohydrodynamic Bridges from Polar Dielectric Liquids
Published on: September 30, 2014
First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional
Alex P Gaiduk1,2, Jeffrey Gustafson3, François Gygi4
1Institute for Molecular Engineering , The University of Chicago , Chicago , Illinois 60637 , United States.
Abstract:
We carried out first-principles simulations of liquid water under ambient conditions using a dielectric-dependent hybrid functional, where the fraction of exact exchange is set equal to the inverse of the high-frequency dielectric constant of the liquid. We found excellent agreement with experiment for the oxygen-oxygen partial correlation function at the experimental equilibrium density and 311 ± 3 K. Other structural and dynamical properties, such as the diffusion coefficient, molecular dipole moments, and vibrational spectra, are also in good agreement with experiment. Our results, together with previous findings on electronic properties of the liquid with the same functional, show that the dielectric-dependent hybrid functional accurately describes both the structural and electronic properties of liquid water.
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