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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