Hybrid QSCI method with LCNot-UCCSD ansatz and RBM-based configuration recovery enables NISQ-era molecular simulations, demonstrated on small molecules and DMET-embedded protein-ligand systems.
& Motta, M
5 Pith papers cite this work, alongside 26 external citations. Polarity classification is still indexing.
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A tailored quantum multi-programming workflow for the LUCJ ansatz enables parallel circuit execution with SQD/ext-SQD post-processing that mitigates cross-talk, yielding ethanol energies within 0.001 kcal/mol of classical HCI references.
Hybrid quantum workflow on IQM Emerald processor computes -3.52 kcal/mol binding energy for pyridine-phenol complex via QSCI in (10e,10o) space, matching CASCI but underbinding relative to CCSD(T) benchmark of -8.5 to -9.5 kcal/mol.
Using DMET to fragment molecules and SQD to solve the fragments on IBM hardware, the authors report ground-state energies for eight ligand-like molecules that agree with DMET-FCI to within about 10⁻⁶ Hartree.
citing papers explorer
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Bridging the NISQ and Fault-Tolerant Regimes: Generative-ML-Assisted Quantum Selected CI for Molecular Simulations
Hybrid QSCI method with LCNot-UCCSD ansatz and RBM-based configuration recovery enables NISQ-era molecular simulations, demonstrated on small molecules and DMET-embedded protein-ligand systems.
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A Quantum Multi-Programming Framework to Maximize Quantum Resources for the LUCJ Ansatz
A tailored quantum multi-programming workflow for the LUCJ ansatz enables parallel circuit execution with SQD/ext-SQD post-processing that mitigates cross-talk, yielding ethanol energies within 0.001 kcal/mol of classical HCI references.
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Additive binding energies in asphalt on a quantum processor via quantum-selected configuration interaction (QSCI)
Hybrid quantum workflow on IQM Emerald processor computes -3.52 kcal/mol binding energy for pyridine-phenol complex via QSCI in (10e,10o) space, matching CASCI but underbinding relative to CCSD(T) benchmark of -8.5 to -9.5 kcal/mol.
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Quantum Simulation of Ligand-like Molecules through Sample-based Quantum Diagonalization in Density Matrix Embedding Framework
Using DMET to fragment molecules and SQD to solve the fragments on IBM hardware, the authors report ground-state energies for eight ligand-like molecules that agree with DMET-FCI to within about 10⁻⁶ Hartree.
- I-QMapper: Error-Aware Layout Optimization and Device Diagnostics for NISQ Hardware