Exploiting fermion number in factorized decompositions of the electronic structure Hamiltonian

Abstract

Achieving an accurate description of fermionic systems typically requires considerably many more orbitals than fermions. Previous resource analyses of quantum chemistry simulation often failed to exploit this low fermionic number information in the implementation of Trotter-based approaches and overestimated the quantum-computer runtime as a result. They also depended on numerical procedures that are computationally too expensive to scale up to large systems of practical interest. Here we propose techniques that solve both problems by using various factorized decompositions of the electronic structure Hamiltonian. We showcase our techniques for the uniform electron gas, finding substantial (over 100x) improvements in Trotter error for low-filling fraction and pushing to much higher numbers of orbitals than is possible with existing methods. Finally, we calculate the T-count to perform phase-estimation on Jellium. In the low-filling regime, we observe improvements in gate complexity of over 10x compared to the best Trotter-based approach reported to date. We also report gate counts competitive with qubitization-based approaches for Wigner-Seitz values of physical interest.

Published version + Small error in Figs 1 & 2 corrected from the published version, which has the effect of slightly reducing the plotted spectral decomposition bounds

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• Resource estimations for the Hamiltonian simulation in correlated electron materials
• TFermion: A non-Clifford gate cost assessment library of quantum phase estimation algorithms for quantum chemistry
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• Phase estimation with partially randomized time evolution