Embedding for bulk systems using localized atomic orbitals
Materials Science
2017-07-21 v1
Abstract
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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Cite
@article{arxiv.1703.10077,
title = {Embedding for bulk systems using localized atomic orbitals},
author = {F. Libisch and M. Marsman and J. Burgdörfer and G. Kresse},
journal= {arXiv preprint arXiv:1703.10077},
year = {2017}
}
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2 figures