Die u:cris Detailansicht:
Embedding for bulk systems using localized atomic orbitals
- Autor(en)
- Florian Libisch, M. Marsman, J. Burgdörfer, G. Kresse
- Abstrakt
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(en)
- Computergestützte Materialphysik
- Externe Organisation(en)
- Technische Universität Wien
- Journal
- Journal of Chemical Physics
- Band
- 147
- Anzahl der Seiten
- 7
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/1.4993795
- Publikationsdatum
- 07-2017
- Peer-reviewed
- Ja
- ÖFOS 2012
- 103025 Quantenmechanik, 103036 Theoretische Physik, 103015 Kondensierte Materie, 103009 Festkörperphysik
- Schlagwörter
- ASJC Scopus Sachgebiete
- Allgemeine Physik und Astronomie, Physical and Theoretical Chemistry
- Link zum Portal
- https://ucrisportal.univie.ac.at/de/publications/54506306-d58c-499c-b49c-22a310773f20