Examining the role of pseudopotentials in exact-exchange-based Kohn-Sham gaps

ORAL

Abstract

We present exact-exchange optimized effective potential calculations of the Kohn-Sham gap, using highly accurate grid-based all-electron and pseudopotential approaches for prototypical diatomic molecules. Results obtained with pseudopotentials that have been constructed in a manner consistent with the exact-exchange functional agree with the all electron results for the cases studied. This confirms the reliability of the pseudopotential approximation for orbital-dependent functionals such as exact exchange.

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Authors

  • Adi Makmal

    • Weizmann Institute of Science, Israel

  • Rickard Armiento

    • Universitaet Bayreuth, Germany

  • Eberhard Engel

    • Goethe-Universitaet Frankfurt, Germany

  • Leeor Kronik

    • Weizmann Institute of Science, Israel

  • Stephan Kuemmel

    • Universitaet Bayreuth, Germany