Phys. Rev. B 62, 2311–2314 (2000)Transferable relativistic Dirac-Slater pseudopotentialsReceived 28 September 1999; published in the issue dated 15 July 2000 We present a method for constructing a scalar-relativistic pseudopotential that 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 transferability of the resulting pseudopotential and presents a better starting point for the designed nonlocal pseudopotential approach [Phys. Rev. B 59, 12 471 (1999)]. We present calculations for the gold atom as an example of this approach. © 2000 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.62.2311
DOI:
10.1103/PhysRevB.62.2311
PACS:
71.15.Hx, 31.15.Ar
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