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.
Crossing the 12,000-atom barrier with heterogeneous quantum-classical supercomputing: quantum chemistry of protein-ligand complexes
3 Pith papers cite this work. Polarity classification is still indexing.
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abstract
Ab initio wavefunction methods provide accurate molecular simulations but their computational scaling restricts applications to small systems. We develop a workflow combining quantum embedding to decompose a molecule into fragments with a heterogeneous quantum-classical (HQC) method to simulate fragments. We sample fragment electronic configurations on two 156-qubit quantum processors (ibm$\_$cleveland, ibm$\_$kobe), using up to 94 qubits, running 9,200 circuits for over 100 hours, collecting $1.3 \cdot 10^9$ measurement outcomes - the most resource-intensive HQC computation for quantum chemistry to date. We compute fragment wavefunctions via optimized subspace diagonalization on two supercomputers (Fugaku, Miyabi-G), achieving 72.5$\%$ parallel efficiency with scalable distributed linear algebra kernels. We simulate two protein-ligand complexes spanning dispersion- and electrostatics-dominated regimes (11,608 and 12,635 atoms), demonstrate $>40\times$ increase in system size and up to $210\times$ improvement in accuracy over the previous state-of-the-art, with HQC matching coupled-cluster (CCSD) accuracy in fragment energies, and establish a scalable pathway for systematically improvable biomolecular simulations.
fields
quant-ph 3years
2026 3verdicts
UNVERDICTED 3representative citing papers
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.
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.
citing papers explorer
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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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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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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.