Embedding for bulk systems using localized atomic orbitals

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...

Full description

Saved in:
Bibliographic Details
Published inThe Journal of chemical physics Vol. 147; no. 3; p. 034110
Main Authors Libisch, F, Marsman, M, Burgdörfer, J, Kresse, G
Format Journal Article
LanguageEnglish
Published United States 21.07.2017
Online AccessGet more information

Cover

More Information
Summary: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.
ISSN:1089-7690
DOI:10.1063/1.4993795