pith. sign in

arxiv: 1703.10077 · v1 · pith:M4QVBTNSnew · submitted 2017-03-29 · ❄️ cond-mat.mtrl-sci

Embedding for bulk systems using localized atomic orbitals

classification ❄️ cond-mat.mtrl-sci
keywords approachembeddingkohn-shamorbitalsatomicbitalbulkcases
0
0 comments X
read the original abstract

We present an embedding approach for semiconductors and insulators based on or- bital rotations in the space of occupied Kohn-Sham orbitals. We have implemented our approach in the popular VASP 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.

This paper has not been read by Pith yet.

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.