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Examining the role of pseudopotentials in exact-exchange-based Kohn-Sham gaps
Weizmann Institute of Science, Rehovoth, Israel.
University of Bayreuth, Germany .
Goethe University of Frankfurt, Germany .
Weizmann Institute of Science, Rehovoth, Israel.
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2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 80, no 16, 161204- p.Article in journal (Refereed) Published
Abstract [en]

We present exact-exchange calculations of the Kohn-Sham gap, as well as the fundamental gap resulting from it, 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.

Place, publisher, year, edition, pages
American Physical Society , 2009. Vol. 80, no 16, 161204- p.
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Engineering and Technology
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URN: urn:nbn:se:liu:diva-86290DOI: 10.1103/PhysRevB.80.161204ISI: 000271352100010OAI: oai:DiVA.org:liu-86290DiVA: diva2:576382
Available from: 2012-12-12 Created: 2012-12-12 Last updated: 2017-12-07

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