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.
2411.09861 (2024)
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A QM/MM FEP workflow on quantum hardware with LUCJ-SQD yields binding free energies for thermolysin inhibitors in reasonable agreement with experiment and closer than classical HCI, with comparable run times.
Optimized q-sc-EOM on quantum hardware yields accurate excited-state energies for challenging molecular bond-breaking cases after reducing measurement scaling to O(N^5) and applying readout and symmetry error mitigation.
DMET combined with SQD on IBM Eagle hardware achieves chemical accuracy for ground-state energies of low-symmetry ligand-like molecules.
A DFT-embedded quantum-selected configuration interaction framework combines quantum and classical methods to achieve ~1 kcal/mol accuracy on large-scale chemical systems using a subset of qubits from a 144-qubit quantum computer.
Chemical properties and symmetries, not variational energy, should guide UHF trial selection for ph-AFQMC on iron-sulfur clusters, yielding accurate energies despite suboptimal sampling and bias compensation.
Brillouin-Wigner perturbation theory plus Hartree-Fock mean-field approximation upgrades quasiparticle nuclear Hamiltonians, yielding <0.2% and ~2% ground-state energy errors versus exact shell-model results in the sd shell while preserving qubit efficiency.
citing papers explorer
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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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Protein-Ligand Free Energy Perturbation on Quantum Hardware
A QM/MM FEP workflow on quantum hardware with LUCJ-SQD yields binding free energies for thermolysin inhibitors in reasonable agreement with experiment and closer than classical HCI, with comparable run times.
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Quantum Simulation of Ligand-like Molecules through Sample-based Quantum Diagonalization in Density Matrix Embedding Framework
DMET combined with SQD on IBM Eagle hardware achieves chemical accuracy for ground-state energies of low-symmetry ligand-like molecules.
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Quantum computing for accurate large-scale electronic-structure calculations: DFT-embedded, post-processed quantum-selected configuration interaction
A DFT-embedded quantum-selected configuration interaction framework combines quantum and classical methods to achieve ~1 kcal/mol accuracy on large-scale chemical systems using a subset of qubits from a 144-qubit quantum computer.
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Improved quasiparticle nuclear Hamiltonians for quantum computing
Brillouin-Wigner perturbation theory plus Hartree-Fock mean-field approximation upgrades quasiparticle nuclear Hamiltonians, yielding <0.2% and ~2% ground-state energy errors versus exact shell-model results in the sd shell while preserving qubit efficiency.