Astronomy and Astrophysics – Astrophysics
Scientific paper
Jan 2007
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007ap%26ss.307..273m&link_type=abstract
Astrophysics and Space Science, Volume 307, Issue 1-3, pp. 273-277
Astronomy and Astrophysics
Astrophysics
4
Atomic Processes, Dense Matter, Equation Of State, Plasmas, Radiation Mechanisms:General
Scientific paper
We investigate the conductivity of warm dense helium under conditions found in the atmospheres of cool white dwarfs using ab initio simulations. The calculations performed consist of quantum molecular dynamics simulations where the electronic wavefunction at each time step is obtained using density functional theory, while the ion trajectories are calculated using the resulting quantum mechanical forces. We use both conventional DFT (PW91) and hybrid (PBE0) functionals to calculate the conductivities that provide an estimate of the ionization fraction. While the calculations are in good agreement with the measurements for the equation of state, a significant discrepancy exists with the recently measured conductivity.
Challacombe Matt
Kowalski Piotr M.
Mazevet Stéphane
Saumon Didier
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