Orbital-free density-functional theory simulations of the dynamic structure factor of warm dense aluminum.

@article{White2013OrbitalfreeDT,
  title={Orbital-free density-functional theory simulations of the dynamic structure factor of warm dense aluminum.},
  author={Theresa G. White and Stan Richardson and Basil J B Crowley and L. K. Pattison and J. W. O. Harris and G{\'e}rald Gr{\'e}gori},
  journal={Physical review letters},
  year={2013},
  volume={111 17},
  pages={175002}
}
Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the dynamic ion structure factor of warm solid density aluminum at T=0.5 eV and T=5 eV. We validate the OF DFT method in the warm dense matter regime through comparison of the static and thermodynamic properties with the more complete Kohn-Sham DFT. This extension of OF DFT to dynamic properties indicates that previously used models based on classical molecular dynamics may be inadequate to capture… CONTINUE READING