Embedding for bulk systems using localized atomic orbitals
- Author(s)
- Florian Libisch, M. Marsman, J. Burgdörfer, G. Kresse
- Abstract
We extend projection-based embedding techniques to bulk systems to treat point defects in semiconductors and insulators. To avoid non-additive kinetic energy contributions, we construct the density partition using orthogonal subsets of orbitals. We have implemented our approach in the popular Vienna ab initio simulation package 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.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Technische Universität Wien
- Journal
- Journal of Chemical Physics
- Volume
- 147
- No. of pages
- 7
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/1.4993795
- Publication date
- 07-2017
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103025 Quantum mechanics, 103036 Theoretical physics, 103015 Condensed matter, 103009 Solid state physics
- Keywords
- ASJC Scopus subject areas
- Physics and Astronomy(all), Physical and Theoretical Chemistry
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/embedding-for-bulk-systems-using-localized-atomic-orbitals(54506306-d58c-499c-b49c-22a310773f20).html