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.
Improved parameter initialization for the (local) unitary cluster Jastrow ansatz
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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.
ffsim is a new open-source library that accelerates fermionic quantum circuit simulation by using particle number and spin symmetries to cut memory and runtime, outperforming FQE on benchmarks up to 64 qubits.
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.
Adaptive quantum ansatze outperform fixed UCCSD in ph-AFQMC projected energies for stretched H chains while using more compact circuits.
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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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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ffsim: Faster simulation of fermionic quantum circuits
ffsim is a new open-source library that accelerates fermionic quantum circuit simulation by using particle number and spin symmetries to cut memory and runtime, outperforming FQE on benchmarks up to 64 qubits.
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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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Benchmarking quantum trial wavefunctions for phaseless auxiliary-field quantum Monte Carlo
Adaptive quantum ansatze outperform fixed UCCSD in ph-AFQMC projected energies for stretched H chains while using more compact circuits.