Scalable Quantum-Classical DFT Embedding for NISQ Molecular Simulation

Publications

Scalable Quantum-Classical DFT Embedding for NISQ Molecular Simulation

Year : 2026

Publisher : Institute of Electrical and Electronics Engineers Inc.

Source Title : 2026 IEEE Guwahati Subsection Conference, GCON 2026

Document Type :

Abstract

Scalable quantum-classical embedding is essential for chemically meaningful simulations on near-term NISQ hardware. Using QDFT, we show systematic correlation energy recovered relative to the DFT baseline, measured against CCSD in a fixed six-orbital active space across molecules from water to naphthalene. By varying embedded electrons from 2 to 8, aromatic systems saturate near 63-64%, while linear molecules like carbon dioxide reach 68%. All systems converge within two embedding iterations under relaxed self-consistency thresholds, highlighting robustness. A (4e,6o) active space recovers 60% correlation using 10 qubits, providing practical NISQ guidelines.