4 papers
Machine-Learned Compact Subspace Generation for Quantum Selected Configuration Interaction within Density Matrix Embedding Framework
Ashish Kumar Patra, Anurag K. S. V., Ruchika Bhat +3
Sample-based Quantum Diagonalization (SQD), an extension of Quantum Selected Configuration Interaction (QSCI), has emerged as a promising hybrid quantum-classical paradigm for comp…
Bridging the NISQ and Fault-Tolerant Regimes: Generative-ML-Assisted Quantum Selected CI for Molecular Simulations
Anurag K. S. V.
Calculation of binding energies for protein-ligand molecular systems requires accurate treatment of the electronic structure, a quantum chemistry problem that scales exponentially…
Resource Estimation for VQE on Small Molecules: Impact of Fermion Mappings and Hamiltonian Reductions
Anurag K. S. V., Ashish Kumar Patra, Vikas Dattatraya Ghevade +5
Accurate determination of ground-state energies for molecules remains a challenge in quantum chemistry and a cornerstone for progress in fields such as drug discovery and materials…
Quantum Simulation of Ligand-like Molecules through Sample-based Quantum Diagonalization in Density Matrix Embedding Framework
Ashish Kumar Patra, Anurag K. S. V., Sai Shankar P. +4
The accurate treatment of electron correlation in extended molecular systems remains computationally challenging using classical electronic structure methods. Hybrid quantum-classi…