2 papers
quant-ph2026
Hybrid HPC-Quantum Simulations: DFT-Quantum Embedding for Molecular Systems
Namrata Manglani, Samrit Maity, Shashank Sharma +4
Scientific simulations demand methods combining scalability with predictive accuracy. Density Functional Theory (DFT) on High-Performance Computing (HPC) enables large-scale electr…
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…