Author

S. Maity

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Preprint Aug 2026

Hybrid HPC-Quantum Simulations: DFT-Quantum Embedding for Molecular Systems

This work presents a hybrid DFT-Quantum Embedding (QDFT) framework integrating classical HPC-based DFT with a quantum electronic-structure solver, demonstrating quantum embedding's potential to improve selected electronic-structure properties while retaining classical HPC's scalability.

N. Manglani, S. Maity, Shashank Sharma et al. · 0 citations