title: Collective excitations and viscosity in liquid Bi.
abstract: The analysis of extensive density functional/molecular dynamics simulations (over 500 atoms, up to 100 ps) of liquid bismuth at four temperatures between 573 K and 1023 K has provided details of the dynamical structure factors, the dispersion of longitudinal and transverse collective modes, and related properties (power spectrum, viscosity, and sound velocity). Agreement with available inelastic x-ray and neutron scattering data and with previous simulations is generally very good. The results show that density functional/molecular dynamics simulations can give dynamical information of good quality without the use of fitting functions, even at long wavelengths.
authors.affiliation: Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere, Finland.
authors.forename: Matti
authors.initials: M
authors.lastname: Ropo
authors.affiliation: Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere, Finland.
authors.forename: Jaakko
authors.initials: J
authors.lastname: Akola
authors.affiliation: Peter-Grünberg-Institut (PGI-1) and JARA/HPC, Forschungszentrum Jülich, D-52425 Jülich, Germany.
authors.forename: R O
authors.initials: RO
authors.lastname: Jones