English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The optimized effective potential (OEP) is the exact Kohn-Sham potential forexplicitly orbital-dependent energy functionals, e.g., the exact exchangeenergy. We give a proof for the OEP equation which does not depend on the chainrule for functional derivatives and directly yields the equation in itssimplest form: a certain first-order density shift must vanish. This conditionexplains why the highest-occupied orbital energies of Hartree-Fock andexact-exchange OEP are so close. More importantly, we show that the exact OEPcan be constructed iteratively from the first-order shifts of the Kohn-Shamorbitals, and that these can be calculated easily. The exact exchange potential$v_\mathrm{x}(\re)$ for spherical atoms and three-dimensional sodium clustersis calculated. Its long-range asymptotic behavior is investigated, includingthe approach of $v_\mathrm{x}(\re)$ to a non-vanishing constant in particularspatial directions. We calculate total and orbital energies and static electricdipole polarizabilities for the sodium clusters employing the exact exchangefunctional. Exact OEP results are compared to the Krieger-Li-Iafrate (KLI) andlocal density approximations.Comment: 15 pages, 3 figures. To appear in Physical Review

Optimized effective potential made simple: Orbital functionals, orbital shifts, and the exact Kohn-Sham exchange potential