# Embedding for bulk systems using localized atomic orbitals

## TL;DR

This paper introduces an orbital rotation embedding method for bulk semiconductor and insulator systems, implemented in VASP, effectively addressing defect and polaron challenges in silicon and titania.

## Contribution

The paper presents a novel embedding approach based on orbital rotations, specifically designed for bulk systems, with implementation in VASP for improved defect and polaron modeling.

## Key findings

- Effective modeling of defect structures in silicon
- Successful simulation of polaron formation in titania
- Implementation in VASP enhances practical applicability

## 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.