First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional

The Journal of Physical Chemistry Letters
Alex P GaidukGiulia Galli

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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Citations

Jan 17, 2020·Physical Chemistry Chemical Physics : PCCP·Fikret AydinTuan Anh Pham
May 19, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Marco Bernardi
Feb 10, 2019·The Journal of Chemical Physics·Nicholas J HestandJ L Skinner
Jun 18, 2020·Nature Communications·Cunzhi ZhangGiulia Galli
Nov 5, 2019·The Journal of Chemical Physics·Michael D LaCount, François Gygi
Mar 18, 2020·Chemical Science·Michele PizzocheroAlfredo Pasquarello
Feb 16, 2021·The Journal of Physical Chemistry. B·Viktor F Rozsa, Giulia Galli
Jun 18, 2021·Journal of Chemical Theory and Computation·James Moraes de AlmeidaNicola Marzari
Aug 14, 2020·Journal of Chemical Theory and Computation·Paul B CalioGregory A Voth

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