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Quantum Simulation of Chemistry with Sublinear Scaling in Basis Size

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arxiv 1807.09802 v2 pith:QWKW5WFC submitted 2018-07-25 quant-ph physics.chem-ph

classification quant-phphysics.chem-ph
keywords basisefficientplanequantumsimulatingwhenalgorithmalgorithms
verification ladder T0 review T1 audit T2 compute T3 formal
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abstract

We present a quantum algorithm for simulating quantum chemistry with gate complexity $\tilde{O}(N^{1/3} \eta^{8/3})$ where $\eta$ 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 $\tilde{O}(N^{8/3} /\eta^{2/3})$. 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 $N \gg \eta$, as is needed to suppress discretization error when representing molecules in the plane wave basis, or when simulating without the Born-Oppenheimer approximation.

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Forward citations

Cited by 2 Pith papers

Reviewed papers in the Pith corpus that reference this work. Sorted by Pith novelty score. Full citation record

  1. Discontinuous Galerkin discretization for quantum simulation of chemistry

    quant-ph 2019-08 conditional novelty 7.0 of 10

    A discontinuous Galerkin basis built by blockwise SVD compression of primitive diagonal bases yields block-diagonal two-electron integrals and a predicted quantum-simulation cost crossover at 15 to 20 atoms for hydrog...

  2. Engineering and harnessing long-range interactions for atomic quantum simulators

    quant-ph 2025-06 unverdicted

    A review of experimental methods for engineering long-range interactions among atoms in optical lattices and their proposed applications to quantum simulation, without new results.

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