Quantum simulation of chemistry with sublinear scaling in basis size

Ryan Babbush*, Dominic W. Berry, Jarrod R. McClean, Hartmut Neven

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    53 Citations (Scopus)
    70 Downloads (Pure)


    We present a quantum algorithm for simulating quantum chemistry with gate complexity Õ (N1 ∕ 3η8 ∕ 3) where η is the number of electrons and N is the number of plane wave orbitals. In comparison, the most efficient prior algorithms for simulating electronic structure using plane waves (which are at least as efficient as algorithms using any other basis) have complexity Õ (N8 ∕ 3∕ η2 ∕ 3). We achieve our scaling in first quantization by performing simulation in the rotating frame of the kinetic operator using interaction picture techniques. Our algorithm is far more efficient than all prior approaches when N ≫ η, as is needed to suppress discretization error when representing molecules in the plane wave basis, or when simulating without the Born-Oppenheimer approximation.

    Original languageEnglish
    Article number92
    Pages (from-to)1-7
    Number of pages7
    Journalnpj quantum information
    Issue number1
    Publication statusPublished - 1 Nov 2019

    Bibliographical note

    Copyright The Author(s) 2019. Version archived for private and non-commercial use with the permission of the author/s and according to publisher conditions. For further rights please contact the publisher.


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