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Examining the role of pseudopotentials in exact-exchange-based Kohn-Sham gaps
| Content Provider | Semantic Scholar |
|---|---|
| Author | Makmal, Adi Armiento, Rickard Engel, Eberhard Kronik, Leeor Kümmel, Stephan |
| Copyright Year | 2009 |
| 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. |
| Starting Page | 161204 |
| Ending Page | 161204 |
| Page Count | 1 |
| File Format | PDF HTM / HTML |
| DOI | 10.1103/PhysRevB.80.161204 |
| Volume Number | 80 |
| Alternate Webpage(s) | https://th.physik.uni-frankfurt.de/~engel/papers/PhysRevB_80_161204.pdf |
| Alternate Webpage(s) | http://liu.diva-portal.org/smash/get/diva2:576382/FULLTEXT01.pdf |
| Alternate Webpage(s) | https://doi.org/10.1103/PhysRevB.80.161204 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |