4 papers
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…
Hybrid Quantum-Classical Density Functional Theory: A Structured Framework
Namrata Manglani, Samrit Kumar Maity, Shashank Sharma +2
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation…
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…
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…