A recent collaboration between IQM and Volkswagen Group Innovation advanced Quantum-Classical Auxiliary-Field Quantum Monte Carlo (QC-AFQMC), a hybrid method that combines quantum state preparation with classical Monte Carlo simulation to model complex chemical systems. Volkswagen brought an industrially relevant materials problem and IQM contributed superconducting quantum hardware and algorithm development, validating ground-state energy calculations on IQM Emerald.
Simulating the electrochemical reactions inside next-generation batteries is one of chemistry’s hardest computational problems, because strongly correlated electron interactions scale beyond the reach of classical methods alone. Working together, IQM and Volkswagen developed two algorithmic improvements that reduce the dominant classical post-processing cost of QC-AFQMC by a polynomial factor, delivering an estimated speedup of up to 124× in time to solution for a 50-orbital system compared to the prior state of the art. The team validated the approach on stretched hydrogen chains using error-mitigated data from IQM Emerald, with results consistent with established phaseless-AFQMC and full configuration-interaction references, then scaled to a 40-qubit study of a lithium superoxide dimer rearrangement directly relevant to lithium-air battery cycles. Substantial runtime challenges remain before the method is practical, but the work establishes a credible path toward quantum-classical chemistry at industrially relevant scales.
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