Session X23: Many Body I
2:30 PM–4:30 PM, Thursday, March 18, 2010
Room: C125-C126
Sponsoring Unit:
DCOMP
Chair: Tara Das, University at Albany-SUNY
Abstract ID: BAPS.2010.MAR.X23.8
Abstract: X23.00008 : Examining the role of pseudopotentials in exact-exchange-based Kohn-Sham gaps
3:54 PM–4:06 PM
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Abstract 
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)
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.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2010.MAR.X23.8