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