Presents an end-to-end constraint-aware quantum optimization pipeline using XY-mixer QAOA and Grover Adaptive Search for low-energy defect configurations in doped ZrO2, with QAOA validated against exact enumeration on a high-accuracy QUBO surrogate of MACE energies.
Automatingfirst-principlesphasediagramcalculations
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DFT and cluster-expansion calculations identify 4.21 Å as the threshold above which Na intercalates readily in graphite-like carbon while Li capacity peaks narrowly near 3.75 Å with AA stacking preferred for both ions.
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Rational Design Principles for Na- and Li-ion Carbon Anodes from Interlayer Spacing Control
DFT and cluster-expansion calculations identify 4.21 Å as the threshold above which Na intercalates readily in graphite-like carbon while Li capacity peaks narrowly near 3.75 Å with AA stacking preferred for both ions.