TY - JOUR
T1 - Examining the role of pseudopotentials in exact-exchange-based Kohn-Sham gaps
AU - Makmal, Adi
AU - Armiento, Rickard
AU - Engel, Eberhard
AU - Kronik, Leeor
AU - Kümmel, Stephan
PY - 2009/10/23
Y1 - 2009/10/23
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=72649096413&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.80.161204
DO - 10.1103/PhysRevB.80.161204
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AN - SCOPUS:72649096413
SN - 1098-0121
VL - 80
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 16
M1 - 161204
ER -