Embedding for bulk systems using localized atomic orbitals

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.

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References in corpus (3)

• Resonant addressing and manipulation of silicon vacancy qubits in silicon carbide
• DFT: A Theory Full of Holes?
• Embedded density functional theory for covalently bonded and strongly interacting subsystems

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