Combining linear interpolation with extrapolation methods in range-separated ensemble density functional theory

@article{Senjean2016CombiningLI,
  title={Combining linear interpolation with extrapolation methods in range-separated ensemble density functional theory},
  author={Bruno Senjean and Erik Donovan Hedegaard and Md. Mehboob Alam and Stefan Knecht and Emmanuel Fromager},
  journal={Molecular Physics},
  year={2016},
  volume={114},
  pages={968-981}
}
  • Bruno Senjean, Erik Donovan Hedegaard, +2 authors Emmanuel Fromager
  • Published 2016
  • Physics, Chemistry
  • Molecular Physics
  • ABSTRACTThe combination of a recently proposed linear interpolation method (LIM), which enables the calculation of weight-independent excitation energies in range-separated ensemble density functional approximations, with the extrapolation scheme of Savin is presented in this work. It is shown that LIM excitation energies vary quadratically with the inverse of the range-separation parameter μ when the latter is large. As a result, the extrapolation scheme, which is usually applied to long-range… CONTINUE READING
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    Recent Developments and Applications of Modern Density Functional Theory (Elsevier

    • A. Savin
    • 1996
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