Embedding for bulk systems using localized atomic orbitals
The Journal of Chemical Physics 147(3)
Article 2017 English
Authors
FL
Florian Libisch
MM
Martijn Marsman
JB
Joachim Burgdörfer
Abstract
1 min read
We 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.
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