Semilocal approximations to the Kohn-Sham exchange potential as applied to a metal surface

نویسندگان

چکیده

Several semilocal exchange potentials usually employed in the framework of density-functional theory (DFT) are tested and compared with their exact counterpart, Optimized Effective Potential (OEP), as applied to jellium-slab model a metal-vacuum interface. Driven by explicit dependence on ground-state density, its gradient, kinetic-energy three analyzed approach respective asymptotic limits faster than case OEP, all them having an scaling form $-\alpha\,e^2/z + V_{\infty}$, $\alpha < 1$. Here we provide leading analytic asymptotics under study, find that none exhibits OEP slab $-\;e^2/z$. While so-called Becke-Roussel potential's asymptote is close other two study material-dependent positive constant value far into vacuum, resulting considerably overestimated ionization potentials.

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ژورنال

عنوان ژورنال: Physical review

سال: 2022

ISSN: ['0556-2813', '1538-4497', '1089-490X']

DOI: https://doi.org/10.1103/physrevb.105.085149