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arxiv: 1204.4382 · v1 · pith:HHYW5X4Gnew · submitted 2012-04-19 · ❄️ cond-mat.mtrl-sci

Perturbative calculation of the Sternheimer anti-shielding factor with Hartree-Fock atomic orbitals

classification ❄️ cond-mat.mtrl-sci
keywords anti-shieldingatomiccalculationelectronicfactorgammahartree-fockorbitals
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We report a calculation of the Sternheimer anti-shielding factor, \gamma, by means of first order perturbation theory. In quality of basis functions, we use Hartree-Fock electronic orbitals, expanded on hydrogenic atomic states. The computed \gamma(r) for Fe^{3+} and Cu^{1+} inner electronic cores are reported and compared with literature values, obtained from alternative methodologies.

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