期刊
PHYSICAL REVIEW B
卷 62, 期 4, 页码 2311-2314出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.62.2311
关键词
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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, 12471 (1999)]. We present calculations for the gold atom as an example of this approach.
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