VQE Solid-State Battery Molecular Simulation
Variational Quantum Eigensolver algorithms computing electronic ground state energies of sulfide-based solid electrolytes to evaluate lithium-ion diffusion barriers.
UCCSD Parameterized Quantum Ansätze
Hardware-efficient unitary coupled-cluster ansatzes compute molecular bonding configurations within chemical accuracy (1 kcal/mol) on 40-qubit circuit simulators.
- Ab-initio simulation of lithium ion mobility in LLZO and argyrodite lattices.
- Active error mitigation on noisy intermediate-scale quantum (NISQ) devices.
- Prediction of cathode degradation mechanisms under fast 4C charging rates.
- Accelerating discovery of cobalt-free high-nickel battery chemistries.
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