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School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom, Department of Chemistry, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark.
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Quantum hardware can now directly compute nuclear gradients and Hessians, but the trade-offs in error mitigation reveal significant challenges for larger molecules.
Exact Hamiltonian transformations can halve the computational cost of operator selection in fermionic ADAPT-VQE, making it nearly as efficient as gradient-based methods.
Quantum Krylov methods aren't failing because of ill-conditioning as previously thought, but due to statistical noise, highlighting the need for new regularization techniques.