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Quantum Simulation of Exact Electron Dynamics can be more Efficient than Classical Mean-Field Methods

William J. Huggins
Dominic W. Berry
Shu Fay Ung
Andrew Zhao
David Reichman
Andrew Baczewski
Joonho Lee
Nature Communications, vol. 14 (2023), pp. 4058


Quantum algorithms for simulating electronic ground states are slower than popular classical mean-field algorithms such as Hartree-Fock and density functional theory, but offer higher accuracy. Accordingly, quantum computers have been predominantly regarded as competitors to only the most accurate and costly classical methods for treating electron correlation. However, here we tighten bounds showing that certain first quantized quantum algorithms enable exact time evolution of electronic systems with exponentially less space and polynomially fewer operations in basis set size than conventional real-time time-dependent Hartree-Fock and density functional theory. Although the need to sample observables in the quantum algorithm reduces the speedup, we show that one can estimate all elements of the k-particle reduced density matrix with a number of samples scaling only polylogarithmically in basis set size. We also introduce a more efficient quantum algorithm for first quantized mean-field state preparation that is likely cheaper than the cost of time evolution. We conclude that quantum speedup is most pronounced for finite temperature simulations and suggest several practically important electron dynamics problems with potential quantum advantage.

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