[Zurück]

F. Libisch, M. Marsman, J. Burgdörfer, G. Kresse:
"Embedding for bulk systems using localized atomic orbitals";
Journal of Chemical Physics, 147 (2017), S. 034110.

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.

Embedding, Polarons, Density Functional Theory

http://dx.doi.org/10.1063/1.4993795