Transferable relativistic Dirac-Slater pseudopotentials
نویسندگان
چکیده
منابع مشابه
Transferable relativistic Dirac-Slater pseudopotentials
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 pseudopote...
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The lack of accurate transferable local pseudopotentials represents one of the remaining barriers to the general application of orbital-free density functional theory ~OF-DFT, a linear scaling technique!. Here we report a method to generate high quality ab initio local pseudopotentials ~LPS’s! for use in condensed matter DFT calculations. We exploit the first Hohenberg-Kohn theorem, which state...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2000
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.62.2311