A heterogeneous quantum-classical method simulates protein-ligand complexes of 11,608 and 12,635 atoms with fragment energies matching coupled-cluster accuracy, achieving over 40 times larger systems and up to 210 times better accuracy than prior work.
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CSQD improves SQD energy estimates in strongly correlated systems by replacing a global reference occupancy vector with cluster-specific ones, lowering energies by up to 15.95 mHa for stretched N2 and 57.82 mHa for [2Fe-2S].
A Transformer policy optimizes quantum circuit ansatzes for QSCI, yielding up to 98% reduction in two-qubit gates while reaching chemical accuracy on N2 and competitive compactness with classical methods.
A survey of nine QHPC stacks identifies common patterns and proposes the openQSE reference architecture to unify interfaces for interoperability in quantum-HPC environments.
The authors present Pilot-Quantum, a middleware for adaptive resource management in hybrid quantum-HPC systems, along with execution motifs and a performance modeling toolkit called Q-Dreamer.
Noise in LUCJ sampling for QSCI on N2 expands the configuration space beyond the ideal ansatz and, when paired with recovery, produces more accurate CI energies than noiseless sampling.
A QDMI-based adapter for IQM quantum hardware enables reusable integration with Slurm and Qiskit in HPC centers, with open-source code provided.
citing papers explorer
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Crossing the 12,000-atom barrier with heterogeneous quantum-classical supercomputing: quantum chemistry of protein-ligand complexes
A heterogeneous quantum-classical method simulates protein-ligand complexes of 11,608 and 12,635 atoms with fragment energies matching coupled-cluster accuracy, achieving over 40 times larger systems and up to 210 times better accuracy than prior work.
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Cluster-Adaptive Sample-Based Quantum Diagonalization for Strongly Correlated Systems
CSQD improves SQD energy estimates in strongly correlated systems by replacing a global reference occupancy vector with cluster-specific ones, lowering energies by up to 15.95 mHa for stretched N2 and 57.82 mHa for [2Fe-2S].
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Generative Circuit Design for Quantum-Selected Configuration Interaction
A Transformer policy optimizes quantum circuit ansatzes for QSCI, yielding up to 98% reduction in two-qubit gates while reaching chemical accuracy on N2 and competitive compactness with classical methods.
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Quantum-HPC Software Stacks and the openQSE Reference Architecture: A Survey
A survey of nine QHPC stacks identifies common patterns and proposes the openQSE reference architecture to unify interfaces for interoperability in quantum-HPC environments.
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Hybrid Quantum-HPC Middleware Systems for Adaptive Resource, Workload and Task Management
The authors present Pilot-Quantum, a middleware for adaptive resource management in hybrid quantum-HPC systems, along with execution motifs and a performance modeling toolkit called Q-Dreamer.
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Noise and Configuration Recovery Impact on Quantum Selected Configuration Interaction
Noise in LUCJ sampling for QSCI on N2 expands the configuration space beyond the ideal ansatz and, when paired with recovery, produces more accurate CI energies than noiseless sampling.
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Practical HPCQC Integration with QDMI: A Real-Hardware Case Study with IQM Systems
A QDMI-based adapter for IQM quantum hardware enables reusable integration with Slurm and Qiskit in HPC centers, with open-source code provided.