This title appears in the Scientific Report : 2016 

Collective excitations and viscosity in liquid Bi
Ropo, Matti
Akola, Jaakko / Jones, Robert O. (Corresponding author)
Quanten-Theorie der Materialien; IAS-1
JARA - HPC; JARA-HPC
JARA-FIT; JARA-FIT
Quanten-Theorie der Materialien; PGI-1
The journal of chemical physics, 145 (2016) 18, S. 184502
Melville, NY American Institute of Physics 2016
10.1063/1.4965429
Journal Article
Density functional simulations of phases of elements
Controlling Configuration-Based Phenomena
Controlling Spin-Based Phenomena
OpenAccess
Please use the identifier: http://hdl.handle.net/2128/18977 in citations.
Please use the identifier: http://dx.doi.org/10.1063/1.4965429 in citations.
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.