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Transferable relativistic Dirac-Slater pseudopotentials

Ilya Grinberg·Nicholas J. Ramer·Andrew M. Rappe
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Abstract

We present a method for constructing a scalar-relativistic pseudopotential which provides exact agreement with relativistic Dirac-Slater all-electron eigenvalues at the reference configuration. All-electron wave functions are self-consistently computed in the valence region at the exact all-electron scalar relativistic eigenvalues. This method improves tr ansferability of the resulting pseudopotential and presents a better starting point for th e designed non-local pseudopotential approach {[Phys. Rev. B {\bf 59}, 12471 (1999)]}. We present calculations for the gold atom as an example of the new approach.

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Ilya Grinberg, Nicholas J. Ramer, Andrew M. Rappe. 1999-09-28. Transferable relativistic Dirac-Slater pseudopotentials. https://doi.org/10.1103/physrevb.62.2311

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