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- W2613013205 abstract "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." @default.
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- W2613013205 date "2010-03-18" @default.
- W2613013205 modified "2023-09-24" @default.
- W2613013205 title "Examining the role of pseudopotentials in exact-exchange-based Kohn-Sham gaps" @default.
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