Ab Initio Simulations of Water Using Self-Consistent Hybrid Functionals*

Dielectric-dependent hybrid functionals, in particular self-consistent hybrid (sc-hybrid) [1], were recently shown to predict the photoelectron spectra of water [2] and several solutions [3] in good agreement with experiments. However, the trajectories used for the spectra calculations were generated using either PBE or the PBE0 functional. We carried out simulations of water at ambient conditions using a sc-hybrid functional [4] to compute the structural and diffusion properties of the liquid. We found excellent agreement with experiment for the oxygen-oxygen correlation functional at the experimental equilibrium density and T= 300K. Other structural and dynamical properties such as diffusion coefficient, molecular dipole moments, and vibrational spectra, are also in good agreement with experiment. Our results indicate that the sc-hybrid functional accurately describes both the structural and electronic properties of liquid water.

[1] J. H. Skone et al, Phys. Rev. B, 2014, 89, 195112.
[2] A. P. Gaiduk et al, JACS, 2016, 138(22), 6912.
[3] T. A. Pham et al, Sci. Adv. 2017, 3(6), 1603210.
[4] http://qboxcode.org/