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Get Free AccessWe present an embedding approach for semiconductors and insulators based on or- bital rotations in the space of occupied Kohn-Sham orbitals. We have implemented our approach in the popular VASP software package. We demonstrate its power for defect structures in silicon and polaron formation in titania, two challenging cases for conventional Kohn-Sham density functional theory.
Florian Libisch, Martijn Marsman, Joachim Burgdörfer, Kresse Georg (2017). Embedding for bulk systems using localized atomic orbitals. The Journal of Chemical Physics, 147(3), DOI: 10.1063/1.4993795.
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Type
Article
Year
2017
Authors
4
Datasets
0
Total Files
0
Language
English
Journal
The Journal of Chemical Physics
DOI
10.1063/1.4993795
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