Transferable relativistic Dirac-Slater pseudopotentials

Details Transferable relativistic Dirac-Slater pseudopotentials Transferable relativistic Dirac-Slater pseudopotentials

1999-09-28

arxiv.org/abs/cond-mat/9909406v1

Physics

Condensed Matter

Materials Science

10 pages, 1 table, submitted to Physical Review B

Scientific paper

10.1103/PhysRevB.62.2311

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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