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Alexey I. Baranov Electron localizability indicators from spinor wavefunctions Journal of Computational Chemistry 35

Version of Record online: 17 JAN 2014 | DOI: 10.1002/jcc.23524

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For the fully relativistic 4-component manyelectron wavefunction, six flavors of electron localizability indicators (ELI) are proposed. Their counterparts, suitable for the application to the 2-component wavefunctions, are also derived. Six proposed indicators are tested on Ar and Rn atoms and one of them, the ELI-D for spatially antisymmetrized electron pairs, reveals atomic shell structures at the quantitative level.

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