Nonlocal pseudopotential energy density functional for orbital-free density functional theory

  title={Nonlocal pseudopotential energy density functional for orbital-free density functional theory},
  author={Qiang Xu and C. R. Ma and Wenhui Mi and Yanchao Wang and Yanming Ma},
  journal={Nature Communications},
Orbital-free density functional theory (OF-DFT) is an electronic structure method with a low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly requires the use of local pseudopotentials, rather than orbital-dependent nonlocal pseudopotentials, for the calculation of electron-ion interaction energies, as no orbitals are available. This is unfortunate situation since… 



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