2 papers
quant-ph2026
QmDFT for Polycyclic Aromatics: Balancing Embedding Ground-State Fidelity and Experimental Gap Estimation
N. Manglani, Tejjan Arora, Samrit Maity +3
Quantum Embedding density functional theory (QmDFT) embedding offers a highly scalable approach to improve treatment for large highly correlated pi conjugated systems. However, est…
quant-ph2026
Scalable Quantum-Classical DFT Embedding for NISQ Molecular Simulation
Namrata Manglani, Samrit Kumar Maity, Ranjit Thapa +1
Scalable quantum-classical embedding is essential for chemically meaningful simulations on near-term NISQ hardware. Using QDFT, we show systematic recovery of correlation energy re…