期刊
PHYSICAL REVIEW B
卷 80, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.161204
关键词
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资金
- Minerva Foundation
- Lise Meitner Center for Computational Chemistry
- German-Israeli foundation
- Deutscher Akademischer Austauschdienst [SFB 840]
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.
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