Transferable local pseudopotentials for magnesium, aluminum and silicon.

@article{Huang2008TransferableLP,
  title={Transferable local pseudopotentials for magnesium, aluminum and silicon.},
  author={Chen Fei Huang and Emily A. Carter},
  journal={Physical chemistry chemical physics : PCCP},
  year={2008},
  volume={10 47},
  pages={7109-20}
}
One obstacle in orbital-free density functional theory (OF-DFT) is the lack of accurate and transferable local pseudopotentials (LPSs). In this work, we build high quality LPSs by inverting Kohn-Sham (KS) equations on bulk valence electron densities to obtain an atom-centered local pseudopotential. With this approach, we build LPSs for Mg, Al, and Si, and then test them in KS DFT calculations of static bulk properties for several Mg, Al, and Si bulk structures as well as beta''-Al3Mg. Our Mg… CONTINUE READING

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