This paper presents a quantum embedding theory for calculating strongly-correlated electronic states of active regions in molecules and solids, with the rest of the system described using density functional theory (DFT). The accuracy and effectiveness are demonstrated by investigating several defect quantum bits in semiconductors relevant to quantum information technologies. Calculations on quantum computers show agreement with exact diagonalization on classical architectures, suggesting a path towards simulating realistic materials on near-term quantum computers.

He Ma, Marco Govoni, Giulia Galli