title: Ab initio molecular dynamics study of the static, dynamic, and electronic properties of liquid mercury at room temperature.
abstract: We report a study on several static, dynamic, and electronic properties of liquid Hg at room temperature. We have performed ab initio molecular dynamics simulations using Kohn-Sham density functional theory combined with a nonlocal ultrasoft pseudopotential. The calculated static structure shows good agreement with the available experimental data. We present results for the single-particle dynamics, and recent experimental data are analyzed. The calculated dynamic structure factors S(q,omega) fairly agree with their experimental counterparts as measured by inelastic x-ray (and neutron) scattering experiments. The dispersion relation exhibits a positive dispersion, which however is not so marked as suggested by the experiment; moreover, its slope at the long-wavelength limit provides a good estimate of the experimental sound velocity. We have also analyzed the dynamical processes behind the S(q,omega) in terms of a model including a relaxation mechanism with both fast and slow characteristic time scales.
authors.affiliation: Department of Physics, Queen's University, Kingston, Ontario K7L 3N6, Canada.
authors.forename: L
authors.initials: L
authors.lastname: Calderín
authors.forename: L E
authors.initials: LE
authors.lastname: González
authors.forename: D J
authors.initials: DJ
authors.lastname: González