First heterogeneous quantum-classical computation on FLiBe clusters for tritium binding using EWF partitioning and ext-SQD on IBM hardware matches FCI fragment energies within 0.3 kcal/mol MAD but shows 12-110 kcal/mol errors in conformational and binding differences due to fragment construction.
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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.
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].
Filter-assisted SQD uses a quantum filter to engineer sparser ground-state wavefunctions, yielding orders-of-magnitude lower energy errors and reduced sampling overhead versus standard SQD on the transverse-longitudinal Ising model.
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.
Experimental demonstration of quantum collision models for Markovian dynamics on quantum hardware with up to 7 system qubits and 40 time steps, using hardware-specific ancilla strategies for local and nonlocal dissipation.
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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Quantum Computations on Fusion Blanket Molten Salts
First heterogeneous quantum-classical computation on FLiBe clusters for tritium binding using EWF partitioning and ext-SQD on IBM hardware matches FCI fragment energies within 0.3 kcal/mol MAD but shows 12-110 kcal/mol errors in conformational and binding differences due to fragment construction.
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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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Filter-assisted quantum subspace diagonalization via wavefunction sparsity engineering
Filter-assisted SQD uses a quantum filter to engineer sparser ground-state wavefunctions, yielding orders-of-magnitude lower energy errors and reduced sampling overhead versus standard SQD on the transverse-longitudinal Ising model.
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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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Simulating the Dynamics of Markovian Quantum Processes by Quantum Collision Models on Quantum Computers
Experimental demonstration of quantum collision models for Markovian dynamics on quantum hardware with up to 7 system qubits and 40 time steps, using hardware-specific ancilla strategies for local and nonlocal dissipation.
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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.