Is there exponential quantum advantage for molecular ground-state energies?
This text mentions work from 2024 on. Those parts were partly written without a live literature search and have not been checked by an editor yet.
In plain words
Quantum computers are often said to be exponentially faster for chemistry, but classical methods keep improving. Whether there is a real exponential gap for a growing family of real molecules is disputed.
Precise statement
Fix a size-indexed chemical family, for example iron-sulfur clusters with $N_{\mathrm{Fe}} = 2, 4, 8, ...$ iron centers and active spaces of N orbitals growing linearly with $N_{\mathrm{Fe}}$, or linear transition-metal chains of length N. For ground-state energy to chemical accuracy ($1.6\,\mathrm{mHa}$), compare the scaling with N of the best classical cost (DMRG, coupled cluster, selected CI, quantum Monte Carlo) with that of quantum phase estimation including the cost of preparing a state with sufficient ground-state overlap; decide whether the ratio grows exponentially in N. Lee et al. (arXiv:2208.02199, Nature Communications 2023) found no evidence of a generic exponential advantage.
What would settle it
For a stated family, a proof or convincing size-series demonstration of exponential classical cost and polynomial quantum cost including state preparation, or classical algorithms with polynomial scaling on it.
Problems built on this one
Special cases
- Where classical methods stop for FeMoco-class iron-sulfur clusters · open
- Scaling of ground-state overlap for classically preparable trial states · open
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