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Article overview
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Localized versus extended systems in density-functional theory: some lessons from the Kohn-Sham exact exchange potential | C. M. Horowitz
; C. R. Proetto
; J. M. Pitarke
; | Date: |
18 Mar 2010 | Abstract: | A long-standing puzzle in density-functional theory is the issue of the
long-range behavior of the Kohn-Sham exchange-correlation potential at metal
surfaces. As an important step towards its solution, it is proved here, through
a rigurouos asymptotic analysis and accurate numerical solution of the
Optimized-Effective-Potential integral equation, that the Kohn-Sham exact
exchange potential decays as $ln(z)/z$ far into the vacuum side of an {it
extended} semi-infinite jellium. In contrast to the situation in {it
localized} systems, like atoms, molecules, and slabs, this dominant
contribution does not arise from the so-called Slater potential. This
exact-exchange result provides a strong constraint on the suitability of
approximate correlation-energy functionals. | Source: | arXiv, 1003.3681 | Services: | Forum | Review | PDF | Favorites |
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