Determination of the electron localization function from electron density

@inproceedings{Tsirelson2002DeterminationOT,
  title={Determination of the electron localization function from electron density},
  author={Vladimir Tsirelson and Adam I. Stash},
  year={2002}
}
Approximate determination of electron localization function (ELF) from electron density and its first and second derivatives is described. It is demonstrated that the second-order gradient expansion of the kinetic energy density yields the modified ELF, which exhibits all the features characterizing electron pairing. Calculations based on the accurate electron densities derived from X-ray diffraction data carried out for crystalline magnesium oxide, chlorine and urea: they demonstrate that the… CONTINUE READING

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